N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 394703
• Molecular Formular: C17H16N2O5S
• Molecular Mass: 360.38434
• Monoisotopic Mass: 360.07799262
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(=O)[nH]c(cc2)c2ccc(cc2)OC)C=C1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H16N2O5S/c1-24-13-4-2-11(3-5-13)15-7-6-14(17(21)19-15)16(20)18-12-8-9-25(22,23)10-12/h2-9,12H,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: KNUKLVNMUWWVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• Log P: -0.4
• LOG S: -2.8
• Polar Surface Area: 105.33 Å^2
• H Acceptors: 5
• H Donor: 2

JChem

• Lipinski's Rule of Five: true
• LogD (pH = 5.5): -0.7426894
• LogD (pH = 7.4): -0.7434191
• Log P: -0.7426799
• Molar Refractivity: 93.4459 cm^3
• Polarizability: 35.799427 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Acid pKa: 10.115978
• H Acceptors: 5
• H Donor: 2