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

• ChemBase ID: 41930
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: C1(=C(C(=O)OCC)C(=O)CS1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C1=C(SCC1=O)Nc1ccccc1
• InChI: InChI=1S/C13H13NO3S/c1-2-17-13(16)11-10(15)8-18-12(11)14-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
• InChIKey: YRQHGQZNSXMEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-(phenylamino)-5H-thiophene-3-carboxylate
• Synonyms: Ethyl 2-anilino-4-oxo-4,5-dihydro-3-thiophenecarboxylate

Database IDs

• CAS Number: 78267-15-9
• MDL Number: MFCD02106374
• PubChem SID: 162046693
• PubChem CID: 360693

CALCULATED PROPERTIES

• Acid pKa: 3.6878755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8164504
• LogD (pH = 7.4): -0.20864612
• Log P: 2.598341
• Molar Refractivity: 82.0477 cm^3
• Polarizability: 27.31702 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%