5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid

• ChemBase ID: 496979
• Molecular Formular: C15H13NO5S
• Molecular Mass: 319.33242
• Monoisotopic Mass: 319.05144352
• SMILES: c1(sc(cc1)C(=O)O)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H13NO5S/c1-21-11-4-7-8(12-2-3-13(22-12)15(19)20)5-14(18)16-9(7)6-10(11)17/h2-4,6,8,17H,5H2,1H3,(H,16,18)(H,19,20)
• InChIKey: BSOZMHQHDBGLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.336901
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.031295005
• LogD (pH = 7.4): -1.2415358
• Log P: 2.179109
• Molar Refractivity: 81.2808 cm^3
• Polarizability: 30.161491 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.59
• LOG S: -2.89
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3