ethyl 5-benzoyl-1-methyl-6-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 77427
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: n1(c(c(cc(c1=O)C(=O)OCC)C(=O)c1ccccc1)SC)C
• Canonical SMILES: CCOC(=O)c1cc(C(=O)c2ccccc2)c(n(c1=O)C)SC
• InChI: InChI=1S/C17H17NO4S/c1-4-22-17(21)13-10-12(16(23-3)18(2)15(13)20)14(19)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3
• InChIKey: ZTUJRKVQSCDXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-benzoyl-1-methyl-6-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-benzoyl-1-methyl-6-(methylsulfanyl)-2-oxopyridine-3-carboxylate
• Synonyms: Ethyl 5-benzoyl-1,2-dihydro-1-methyl-6-(methylthio)-2-oxopyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09982207
• PubChem SID: 162042299
• PubChem CID: 24220785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7896144
• LogD (pH = 7.4): 2.7896144
• Log P: 2.7896144
• Molar Refractivity: 100.4068 cm^3
• Polarizability: 34.491848 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant