N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,7-dimethylquinoline-4-carboxamide

• ChemBase ID: 338104
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: S1(=O)(=O)CC(NC(=O)c2c3c(nc(c2)C)cc(cc3)C)C=C1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C16H16N2O3S/c1-10-3-4-13-14(8-11(2)17-15(13)7-10)16(19)18-12-5-6-22(20,21)9-12/h3-8,12H,9H2,1-2H3,(H,18,19)
• InChIKey: YINLQJPSCXSKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,7-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,7-dimethylquinoline-4-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,7-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93630284
• LogD (pH = 7.4): 0.94613
• Log P: 0.94625676
• Molar Refractivity: 84.0482 cm^3
• Polarizability: 33.87262 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.65
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 2