N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-benzothiophene-2-carboxamide

• ChemBase ID: 645730
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1sc2c(c1)cccc2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-10-7-11(2)18(15(19)8-10)17-16(20)14-9-12-5-3-4-6-13(12)21-14/h3-9H,1-2H3,(H,17,20)
• InChIKey: DTXSJUIJHNVTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxopyridin-1-yl)-1-benzothiophene-2-carboxamide
• Synonyms: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.93
• LOG S: -4.73
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 84.807 cm^3
• Polarizability: 32.229424 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.751795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7354848
• LogD (pH = 7.4): 2.7354681
• Log P: 2.735485