ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-[4-(methylsulfanyl)phenyl]propanoate

• ChemBase ID: 226186
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(CC(=O)OCC)c1ccc(SC)cc1
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1ccc(cc1)SC
• InChI: InChI=1S/C21H21NO4S/c1-3-26-18(23)12-16(13-8-10-14(27-2)11-9-13)19-20(24)15-6-4-5-7-17(15)22-21(19)25/h4-11,16H,3,12H2,1-2H3,(H2,22,24,25)
• InChIKey: CHIBUXRLZZSEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-[4-(methylsulfanyl)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-[4-(methylsulfanyl)phenyl]propanoate

Database IDs

• PubChem SID: 164282096
• PubChem CID: 71692153

CALCULATED PROPERTIES

• Acid pKa: 7.173798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3506887
• LogD (pH = 7.4): 2.9321697
• Log P: 3.3597836
• Molar Refractivity: 109.3162 cm^3
• Polarizability: 41.211327 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds