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

• ChemBase ID: 42205
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: C1(=C(C(=O)OCC)C(=O)CS1)Nc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1=C(SCC1=O)Nc1ccccc1C
• InChI: InChI=1S/C14H15NO3S/c1-3-18-14(17)12-11(16)8-19-13(12)15-10-7-5-4-6-9(10)2/h4-7,15H,3,8H2,1-2H3
• InChIKey: NDSUQMPUBAWXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791239
• PubChem SID: 162046968
• PubChem CID: 2764317

CALCULATED PROPERTIES

• Acid pKa: 3.6836953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3260958
• LogD (pH = 7.4): 0.30425823
• Log P: 3.1117623
• Molar Refractivity: 87.0889 cm^3
• Polarizability: 29.078655 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%