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

• ChemBase ID: 864340
• Molecular Formular: C15H13FN2O3S
• Molecular Mass: 320.3387232
• Monoisotopic Mass: 320.06309151
• SMILES: S1(=O)(=O)CC(NC(=O)c2c3c(nc(c2)C)cc(cc3)F)C=C1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C15H13FN2O3S/c1-9-6-13(12-3-2-10(16)7-14(12)17-9)15(19)18-11-4-5-22(20,21)8-11/h2-7,11H,8H2,1H3,(H,18,19)
• InChIKey: UNNKVWOYOQPHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5743152
• LogD (pH = 7.4): 0.5755219
• Log P: 0.5755373
• Molar Refractivity: 79.2234 cm^3
• Polarizability: 31.805166 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: 1.05
• LOG S: -2.43
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 2