5-(1-benzothiophen-3-yl)pyridine-3-carboxamide

• ChemBase ID: 745880
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: c1(csc2c1cccc2)c1cc(C(=O)N)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)c1csc2c1cccc2
• InChI: InChI=1S/C14H10N2OS/c15-14(17)10-5-9(6-16-7-10)12-8-18-13-4-2-1-3-11(12)13/h1-8H,(H2,15,17)
• InChIKey: VFUZOWDTCHTKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1-benzothiophen-3-yl)pyridine-3-carboxamide
• Synonyms: 5-(1-benzothien-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 71.4558 cm^3
• Polarizability: 29.417156 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.522939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1277378
• LogD (pH = 7.4): 2.1294425
• Log P: 2.129464

供应商提供(Chembridge)

• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.41