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

• ChemBase ID: 95691
• Molecular Formular: C13H12F3NO5S
• Molecular Mass: 351.2982896
• Monoisotopic Mass: 351.03882815
• SMILES: s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccsc1C(=O)OC)/C(=O)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO5S/c1-3-22-11(19)7(10(18)13(14,15)16)6-17-8-4-5-23-9(8)12(20)21-2/h4-6,17H,3H2,1-2H3
• InChIKey: XKTWHVIRYZPWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998102
• PubChem SID: 162082340
• PubChem CID: 2780240

CALCULATED PROPERTIES

• Acid pKa: 10.0170765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.728415
• LogD (pH = 7.4): 3.7274323
• Log P: 3.7284276
• Molar Refractivity: 76.3281 cm^3
• Polarizability: 27.780252 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true