1-benzothiophene-4-carboxamide

• ChemBase ID: 292689
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: NC(=O)c1cccc2c1ccs2
• Canonical SMILES: NC(=O)c1cccc2c1ccs2
• InChI: InChI=1S/C9H7NOS/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H2,10,11)
• InChIKey: AUBHKIQOWQCHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-4-carboxamide
• IUPAC Traditional name: 1-benzothiophene-4-carboxamide
• Synonyms: Benzo[b]thiophene-4-carboxamide

Database IDs

• CAS Number: 17347-35-2
• PubChem SID: 180678220
• PubChem CID: 21816577

CALCULATED PROPERTIES

• Acid pKa: 14.802462
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6999105
• LogD (pH = 7.4): 1.6999109
• Log P: 1.6999109
• Molar Refractivity: 48.4765 cm^3
• Polarizability: 19.327383 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%