3-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)propanamide

• ChemBase ID: 163678
• Molecular Formular: C14H16N2O4S2
• Molecular Mass: 340.41784
• Monoisotopic Mass: 340.055149
• SMILES: c1c(cc2c(c1)c(cc(=O)[nH]2)C)NC(=O)CCSS(=O)(=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(=O)cc2C)CCSS(=O)(=O)C
• InChI: InChI=1S/C14H16N2O4S2/c1-9-7-14(18)16-12-8-10(3-4-11(9)12)15-13(17)5-6-21-22(2,19)20/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: BODOKIPWMICFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)propanamide
• IUPAC Traditional name: 3-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1H-quinolin-7-yl)propanamide
• Synonyms: Methanesulfonothioic Acid S-[3-[(1,2-Dihydro-4-methyl-2-oxo-7-quinolinyl)amino]-3-oxopropyl] Ester; Carbostyril 124 N-Carboxyethyl Methanethiosulfonate

Database IDs

• CAS Number: 1076199-71-7
• PubChem SID: 162257813
• PubChem CID: 29975468

CALCULATED PROPERTIES

• Acid pKa: 13.428375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9851203
• LogD (pH = 7.4): 0.98511994
• Log P: 0.9851203
• Molar Refractivity: 90.0772 cm^3
• Polarizability: 33.914574 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177660

UV-dyes.