for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O |
|---|---|
| IUPAC Name | (9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid |
| InChIKey | LZXZWZXAVDJSIL-ZDUSSCGKSA-N |
| INCHI | 1S/C20H17ClN4O4S/c1-9-15-16(11-4-6-12(21)7-5-11)22-13(8-14(26)29-3)18-24-23-10(2)25(18)19(15)30-17(9)20(27)28/h4-7,13H,8H2,1-3H3,(H,27,28)/t13-/m0/s1 |
| Isomeric SMILES | CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O |
| PubChem CID | 67446188 |
| Molecular Weight | 444.89 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienodiazepines |
| Alternative Parents | Thiophene carboxylic acids Chlorobenzenes 1,4-diazepines Dicarboxylic acids and derivatives Aryl chlorides Triazoles Methyl esters Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thieno-para-diazepine - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Halobenzene - Chlorobenzene - Para-diazepine - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Methyl ester - 1,2,4-triazole - Thiophene - Azole - Ketimine - Carboxylic acid ester - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. |
| External Descriptors | Not available |
| Molecular Weight | 444.900 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 444.066 Da |
| Monoisotopic Mass | 444.066 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 717.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
