ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

• ChemBase ID: 57992
• Molecular Formular: C13H12FNO3S
• Molecular Mass: 281.3026832
• Monoisotopic Mass: 281.05219247
• SMILES: C1(=C(C(=O)OCC)C(=O)CS1)Nc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1=C(SCC1=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,15H,2,7H2,1H3
• InChIKey: KYZQKUQSFCCHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-fluorophenyl)amino]-4-oxo-5H-thiophene-3-carboxylate
• Synonyms: Ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02109807
• PubChem SID: 162062755
• PubChem CID: 828909

CALCULATED PROPERTIES

• Acid pKa: 3.686817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95819604
• LogD (pH = 7.4): -0.06607553
• Log P: 2.7410429
• Molar Refractivity: 82.2641 cm^3
• Polarizability: 27.039076 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false