N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 647743
• Molecular Formular: C14H11FN2O4S
• Molecular Mass: 322.3115432
• Monoisotopic Mass: 322.04235606
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H11FN2O4S/c15-11-3-1-2-9-12(11)16-6-10(13(9)18)14(19)17-8-4-5-22(20,21)7-8/h1-6,8H,7H2,(H,16,18)(H,17,19)
• InChIKey: GWBXGFRJSLCPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.117076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18299787
• LogD (pH = 7.4): -0.23264925
• Log P: 0.1928568
• Molar Refractivity: 78.4894 cm^3
• Polarizability: 29.517832 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: 0.73
• LOG S: -2.17
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 2