5-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid

• ChemBase ID: 574336
• Molecular Formular: C15H13NO3S2
• Molecular Mass: 319.39862
• Monoisotopic Mass: 319.03368528
• SMILES: c1(sc(cc1)C(=O)O)C1c2c(NC(=O)C1)cc(cc2)SC
• Canonical SMILES: CSc1ccc2c(c1)NC(=O)CC2c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H13NO3S2/c1-20-8-2-3-9-10(7-14(17)16-11(9)6-8)12-4-5-13(21-12)15(18)19/h2-6,10H,7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: PXBOKEXEKOJWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(methylsulfanyl)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[7-(methylsulfanyl)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
• Synonyms: 5-[7-(methylthio)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3369012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.120782
• LogD (pH = 7.4): -0.14945714
• Log P: 3.2685628
• Molar Refractivity: 85.5956 cm^3
• Polarizability: 31.835896 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.02
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3