N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase ID: 628355
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: S(=O)(=O)(Nc1cc2C(c3c(ccs3)C)CC(=O)Nc2cc1OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1sccc1C
• InChI: InChI=1S/C16H18N2O4S2/c1-9-4-5-23-16(9)11-7-15(19)17-12-8-14(22-2)13(6-10(11)12)18-24(3,20)21/h4-6,8,11,18H,7H2,1-3H3,(H,17,19)
• InChIKey: JMYUJICUYOVPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC Traditional name: N-[7-methoxy-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• Synonyms: N-[7-methoxy-4-(3-methyl-2-thienyl)-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8848104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5776299
• LogD (pH = 7.4): 1.472107
• Log P: 1.5792125
• Molar Refractivity: 93.984 cm^3
• Polarizability: 36.06412 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.47
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3