1-benzothiophene-2-carboxamide

• ChemBase ID: 295234
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1ccc2c(c1)cc(s2)C(=O)N
• Canonical SMILES: NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C9H7NOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,11)
• InChIKey: GYSCBCSGKXNZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 1-benzothiophene-2-carboxamide
• Synonyms: Thianaphthene-2-carboxamide; Benzo[b]thiophene-2-carboxamide; 苯并[b]噻吩-2-甲酰胺

Database IDs

• CAS Number: 6314-42-7
• MDL Number: MFCD00052505
• Beilstein Number: 4467
• PubChem SID: 180680765
• PubChem CID: 237073

CALCULATED PROPERTIES

• Acid pKa: 13.96176
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8323504
• LogD (pH = 7.4): 1.8323504
• Log P: 1.8323504
• Molar Refractivity: 48.2606 cm^3
• Polarizability: 19.340971 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%