N-{[6-(1-benzothiophen-3-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 629151
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: c1(csc2c1cccc2)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1csc2c1cccc2
• InChI: InChI=1S/C16H14N2OS/c1-11(19)17-8-12-6-7-15(18-9-12)14-10-20-16-5-3-2-4-13(14)16/h2-7,9-10H,8H2,1H3,(H,17,19)
• InChIKey: NDBOCSWEWWOOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(1-benzothiophen-3-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-(1-benzothiophen-3-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: N-{[6-(1-benzothien-3-yl)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6034656
• LogD (pH = 7.4): 2.609215
• Log P: 2.609289
• Molar Refractivity: 79.9226 cm^3
• Polarizability: 33.336365 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.09
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3