methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase ID: 95705
• Molecular Formular: C19H15F4NO5S
• Molecular Mass: 445.3847128
• Monoisotopic Mass: 445.06070647
• SMILES: s1c(c(cc1c1ccc(cc1)F)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)OC
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)OC)c1ccc(cc1)F)/C(=O)C(F)(F)F
• InChI: InChI=1S/C19H15F4NO5S/c1-3-29-17(26)12(16(25)19(21,22)23)9-24-13-8-14(30-15(13)18(27)28-2)10-4-6-11(20)7-5-10/h4-9,24H,3H2,1-2H3
• InChIKey: FEENFRPMXMSJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{[3-ethoxy-3-oxo-2-(trifluoroacetyl)prop-1-en-1-yl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate
• Synonyms: methyl 3-{[2-(ethoxycarbonyl)-4,4,4-trifluoro-3-oxobut-1-enyl]amino}-5-(4-fluorophenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09998107
• PubChem SID: 162082354
• PubChem CID: 2780262

CALCULATED PROPERTIES

• Acid pKa: 9.985593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5150476
• LogD (pH = 7.4): 5.513991
• Log P: 5.515061
• Molar Refractivity: 101.4648 cm^3
• Polarizability: 38.16748 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false