3-amino-1-benzothiophene-2-carboxamide

• ChemBase ID: 281226
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(sc2c(c1N)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)cccc2
• InChI: InChI=1S/C9H8N2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H2,11,12)
• InChIKey: LTNWICBPQWPXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-amino-1-benzothiophene-2-carboxamide
• Synonyms: 3-amino-1-benzothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00834778
• PubChem SID: 180666757
• PubChem CID: 821974

CALCULATED PROPERTIES

• Acid pKa: 15.349731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6534244
• LogD (pH = 7.4): 1.6534244
• Log P: 1.6534244
• Molar Refractivity: 52.961 cm^3
• Polarizability: 20.460287 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%