methyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate

• ChemBase ID: 58011
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: C1(=C(C(=O)OC)C(=O)CS1)Nc1ccccc1
• Canonical SMILES: COC(=O)C1=C(SCC1=O)Nc1ccccc1
• InChI: InChI=1S/C12H11NO3S/c1-16-12(15)10-9(14)7-17-11(10)13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
• InChIKey: BHRLWZVAFTWUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-oxo-2-(phenylamino)-5H-thiophene-3-carboxylate
• Synonyms: Methyl 2-anilino-4-oxo-4,5-dihydrothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02221506
• PubChem SID: 162062774
• PubChem CID: 845462

CALCULATED PROPERTIES

• Acid pKa: 3.6897252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46131355
• LogD (pH = 7.4): -0.56522393
• Log P: 2.241533
• Molar Refractivity: 77.2991 cm^3
• Polarizability: 25.480732 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false