methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-3-carboxylate

• ChemBase ID: 95770
• Molecular Formular: C13H12F3NO5S
• Molecular Mass: 351.2982896
• Monoisotopic Mass: 351.03882815
• SMILES: N(c1c(C(=O)OC)ccs1)/C=C(\C(=O)C(F)(F)F)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1sccc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,17H,3H2,1-2H3
• InChIKey: WZTKARQTQUWAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}thiophene-3-carboxylate
• Synonyms: methyl 2-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00816642
• PubChem SID: 162082419
• PubChem CID: 6172249

CALCULATED PROPERTIES

• Acid pKa: 9.45223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.761938
• LogD (pH = 7.4): 3.7583423
• Log P: 3.761984
• Molar Refractivity: 75.7039 cm^3
• Polarizability: 27.78202 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true