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Benzothiepins

Description:

Organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).

Ancestors:

Organic compounds ⮕ Organoheterocyclic compounds ⮕ Benzothiepins

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  1. Dosulepin
    Dosulepin
    CAS: 113-53-1 EC Number: 200-659-6 Formula: C19H21NS Molecular Weight: 295.44
    Out of Stock Item #: D671000
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    Technical Identifiers
    IUPAC Name
    (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
    SMILES
    CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
    InChIKey
    PHTUQLWOUWZIMZ-BOPFTXTBSA-N
    InChI
    1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
    Synonyms
    Dosulepin | 3-(6H-Dibenzo(b,e)thiepin-11-yliden)-N,N-dimethylpropylamin | 11-(3-Dimethylaminopropylidene)-6,11-dihydr...
  2. Maralixibat chloride
    Maralixibat chloride
    CAS: 228113-66-4 PubChem CID: 9831642 Formula: C40H56ClN3O4S Molecular Weight: 710.41
    ≥99%
    Out of Stock Item #: M650975
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    Technical Identifiers
    IUPAC Name
    (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-show more
    SMILES
    CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]
    InChIKey
    POMVPJBWDDJCMP-RUKDTIIFSA-M
    InChI
    1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-2show more
    Synonyms
    Maralixibat chloride | MARALIXIBAT CHLORIDE [INN] | LUM 001 | Livmarli | cloruro de maralixibat | UNII-V78M04F0XC | H...
  3. Tiopinac - ≥99%, CAS No. 61220-69-7 by Aladdin Scientific
    Tiopinac (RS 40974)
    CAS: 61220-69-7 PubChem CID: 43585 Formula: C16H12O3S Molecular Weight: 284.33
    Solid Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥99%
    Out of Stock Item #: T649666
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    Technical Identifiers
    IUPAC Name
    2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acid
    SMILES
    C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O
    InChIKey
    KLIVRBFRQSOGQI-UHFFFAOYSA-N
    InChI
    1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
    Synonyms
    2-{2-oxo-9-thiatricyclo[9.4.0.0?,?]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}acetic acid | DTXSID80210140 | Tiopinacum ...
  4. norzotepine - , used for , CAS No. 78846-91-0, by Aladdin Scientific
    norzotepine
    CAS: 78846-91-0 PubChem CID: 10041551
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    Out of Stock Item #: N612369
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    IUPAC Name
    2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N-methylethanamine
    SMILES
    CNCCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2
    InChIKey
    OVVBIIBBRZVPAL-UHFFFAOYSA-N
    InChI
    1S/C17H16ClNOS/c1-19-8-9-20-15-10-12-4-2-3-5-16(12)21-17-7-6-13(18)11-14(15)17/h2-7,10-11,19H,8-9H2,1H3
  5. no_selection
    methiothepin
    CAS: 20229-30-5 EC Number: 826-206-8 PubChem CID: 4106
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    Out of Stock Item #: M611817
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    Technical Identifiers
    IUPAC Name
    1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
    SMILES
    CSc1ccc2c(c1)C(Cc1c(S2)cccc1)N1CCN(CC1)C
    InChIKey
    RLJFTICUTYVZDG-UHFFFAOYSA-N
    InChI
    1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
    Synonyms
    CCG-204888 | MLS000859918 | Spectrum4_001092 | EN300-2010375 | SPBio_002450 | Spectrum2_001967 | L000397 | 1-methyl-4...
  6. SC-435 - , used for , CAS No. 289037-66-7, by Aladdin Scientific
    SC-435
    CAS: 289037-66-7 PubChem CID: 73755225
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
    Out of Stock Item #: S613476
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    Technical Identifiers
    IUPAC Name
    (4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
    SMILES
    CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
    InChIKey
    PHAUFFBQHZENJE-VSJLXWSYSA-N
    InChI
    1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22-38)19show more
  7. Baloxavir
    Baloxavir
    CAS: 1985605-59-1 Formula: C24H19F2N3O4S Molecular Weight: 483.49
    10mM in DMSO
    Out of Stock Item #: B580307
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    Technical Identifiers
    IUPAC Name
    (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dionshow more
    SMILES
    C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O
    InChIKey
    FIDLLEYNNRGVFR-CTNGQTDRSA-N
    InChI
    1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2show more
    Synonyms
    AC-31577 | (12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1...
  8. Baloxavir
    Baloxavir
    CAS: 1985605-59-1 Formula: C24H19F2N3O4S Molecular Weight: 483.49
    ≥98%
    In Stock Item #: B419991
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    Pricing & Pack Sizes
    Technical Identifiers
    IUPAC Name
    (3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dionshow more
    SMILES
    C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O
    InChIKey
    FIDLLEYNNRGVFR-CTNGQTDRSA-N
    InChI
    1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2show more
    Synonyms
    AC-31577 | (12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,E]thiepin-11-yl]-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1...
  9. 8-Chlorodibenzo[b,f]thiepin-10(11H)-one
    8-Chlorodibenzo[b,f]thiepin-10(11H)-one
    CAS: 1469-28-9 Formula: C14H9ClOS Molecular Weight: 260.74
    ≥95%
    Out of Stock Item #: C587309
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    Technical Identifiers
    IUPAC Name
    3-chloro-6H-benzo[b][1]benzothiepin-5-one
    SMILES
    C1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl
    InChIKey
    RFEQOXYRLRIDPF-UHFFFAOYSA-N
    InChI
    1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2
    Synonyms
    EN300-7353427 | 8-chloro-10,11-dihydro-5H-dibenzo[b,f]thiepin-10-one | 3-chloro-6H-benzo[b][1]benzothiepin-5-one | BA...
  10. Methiothepin mesylate salt
    Methiothepin mesylate salt
    CAS: 74611-28-2 Formula: C21H28N2O3S3 Molecular Weight: 452.65
    Solid ≥98%
    Out of Stock Item #: M335873
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    Technical Identifiers
    IUPAC Name
    methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
    SMILES
    CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O
    InChIKey
    CZMDZGZYKOGLJY-UHFFFAOYSA-N
    InChI
    1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
    Synonyms
    AKOS026750379 | HMS2236E08 | ZCA61128 | Methiothepin mesylate salt | Methiothepinmesylate | Metitepine mesylate | M-1...
  11. Dothiepin hydrochloride
    Dothiepin hydrochloride
    CAS: 897-15-4 EC Number: 212-978-8 Formula: C19H21NS•HCl Molecular Weight: 331.90
    ≥95%
    In Stock Item #: D336042
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    Technical Identifiers
    IUPAC Name
    (3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
    SMILES
    CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl
    InChIKey
    XUPZAARQDNSRJB-SJDTYFKWSA-N
    InChI
    1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
    Synonyms
    CHEBI:36805 | Dothiepin hydrochloride | 11-[3-(Dimethylamino)propylidene]-6,e]thiepine hydrochloride | 1-Propanamine,...
  12. Baloxavir marboxil
    Baloxavir marboxil
    CAS: 1985606-14-1 EC Number: 862-996-0 Formula: C27H23F2N3O7S Molecular Weight: 571.55
    Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. 10mM in DMSO
    In Stock Item #: B422412
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    Technical Identifiers
    IUPAC Name
    [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxyshow more
    SMILES
    COC(=O)OCOC1=C2C(=O)N3CCOCC3N(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
    InChIKey
    RZVPBGBYGMDSBG-GGAORHGYSA-N
    InChI
    1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-show more
    Synonyms
    F0001-1475 | S033188 | S-033188 | {[(3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6...
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