2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid

• ChemBase ID: 226226
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: c12c(nc(cc1SC(CC(=O)O)C(=O)O)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1c(cc(n2)C)SC(C(=O)O)CC(=O)O)OC
• InChI: InChI=1S/C16H17NO6S/c1-8-6-11(24-12(16(20)21)7-13(18)19)14-9(22-2)4-5-10(23-3)15(14)17-8/h4-6,12H,7H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: XGOKPMBFUAJUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid
• IUPAC Traditional name: 2-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]butanedioic acid

Database IDs

• PubChem SID: 164282136
• PubChem CID: 71692190

CALCULATED PROPERTIES

• Acid pKa: 3.3688593
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.75078076
• LogD (pH = 7.4): -3.9493198
• Log P: 0.82882375
• Molar Refractivity: 87.0176 cm^3
• Polarizability: 35.234142 Å^3
• Polar Surface Area: 105.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds