Imitrodast , CAS No.114686-12-3

CAS: 114686-12-3 Cat. No.: I667935 Summenformel: C₁₃H₁₂N₂O₂S Molekulargewicht: 260.31 PubChem CID: 65922

Synonyms

Imitrodast | Imitrodast [INN] | 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid | JCQ5G1KFHN | Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)- | Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imi

Storage

Room temperature

Specifications

Synonyme

Imitrodast | Imitrodast [INN] | 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid | JCQ5G1KFHN | Benzo(b)thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imidazol-1-ylmethyl)- | Benzo[b]thiophene-6-carboxylic acid, 4,5-dihydro-2-(1H-imi

Storage

Room temperature

Aktionsart

INHIBITOR

Produkteigenschaften

ALogP

1.7

Namen und Kennungen

Kanonisches Lächeln

C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3

IUPAC Name

2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid

InChIKey

KRBSZXUPPSXPAN-UHFFFAOYSA-N

INCHI

1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)

Isomere SMILES

C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3

PubChem CID

65922

Molekulargewicht

260.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Imidazoles
        • Ebene5 Substituted imidazoles
          • Ebene6 Imidazolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Imidazolyl carboxylic acids and derivatives
• Alternative Parents: 2,3,5-trisubstituted thiophenes N-substituted imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazolyl carboxylic acid derivative - 2,3,5-trisubstituted thiophene - N-substituted imidazole - Thiophene - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 260.310 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 260.062 Da
• Monoisotopic Mass: 260.062 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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