5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase ID: 861215
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: c1(sc(cc1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H16N2O3S/c1-10-3-5-15-13(7-10)14(8-11(2)20-15)17(21)19-9-12-4-6-16(24-12)18(22)23/h3-8H,9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: WDTZUVQSHZXOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{[(2,6-dimethylquinolin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• Synonyms: 5-({[(2,6-dimethyl-4-quinolinyl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.152487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.130375
• LogD (pH = 7.4): -0.13920777
• Log P: 2.4372516
• Molar Refractivity: 92.1299 cm^3
• Polarizability: 35.741657 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.52
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4