N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 788845
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H14N2O4S/c1-7-5-10(11(15)13-8(7)2)12(16)14-9-3-4-19(17,18)6-9/h3-5,9H,6H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: VIUFQKSIWHPMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4374807
• LogD (pH = 7.4): -1.4375763
• Log P: -1.4374791
• Molar Refractivity: 71.4007 cm^3
• Polarizability: 27.33081 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.37
• LOG S: -1.4
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 2