1-benzothiophene-5-carboxamide

• ChemBase ID: 286286
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: C(=O)(c1cc2c(scc2)cc1)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H7NOS/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H2,10,11)
• InChIKey: SWLXXUVUBCIWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-5-carboxamide
• IUPAC Traditional name: 1-benzothiophene-5-carboxamide
• Synonyms: 1-benzothiophene-5-carboxamide

Database IDs

• MDL Number: MFCD20707631
• PubChem SID: 180671817
• PubChem CID: 23512795

CALCULATED PROPERTIES

• Acid pKa: 14.510286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6999109
• LogD (pH = 7.4): 1.6999109
• Log P: 1.6999109
• Molar Refractivity: 48.4765 cm^3
• Polarizability: 19.32165 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%