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

• ChemBase ID: 77428
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: n1(c(c(cc(c1=O)C(=O)OCC)C(=O)c1ccccc1)SC)CC
• Canonical SMILES: CCOC(=O)c1cc(C(=O)c2ccccc2)c(n(c1=O)CC)SC
• InChI: InChI=1S/C18H19NO4S/c1-4-19-16(21)14(18(22)23-5-2)11-13(17(19)24-3)15(20)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
• InChIKey: IWLYCGOOGZEIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998349
• PubChem SID: 162042300
• PubChem CID: 24220786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1464224
• LogD (pH = 7.4): 3.1464224
• Log P: 3.1464224
• Molar Refractivity: 105.1554 cm^3
• Polarizability: 36.329433 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant