4-(1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

• ChemBase ID: 846537
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: n1(c2cc(sc2)C(=O)N)cnc2c1cccc2
• Canonical SMILES: NC(=O)c1scc(c1)n1cnc2c1cccc2
• InChI: InChI=1S/C12H9N3OS/c13-12(16)11-5-8(6-17-11)15-7-14-9-3-1-2-4-10(9)15/h1-7H,(H2,13,16)
• InChIKey: CKPOXVKKOWRCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)thiophene-2-carboxamide
• Synonyms: 4-(1H-benzimidazol-1-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7312833
• LogD (pH = 7.4): 1.9018104
• Log P: 1.9046602
• Molar Refractivity: 75.9304 cm^3
• Polarizability: 26.401031 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -2.55
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2