ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 95701
• Molecular Formular: C18H14ClF3N2O4S
• Molecular Mass: 446.8279696
• Monoisotopic Mass: 446.03149028
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1cc(sc1C(=O)N)c1ccc(cc1)Cl)/C(=O)C(F)(F)F
• InChI: InChI=1S/C18H14ClF3N2O4S/c1-2-28-17(27)11(15(25)18(20,21)22)8-24-12-7-13(29-14(12)16(23)26)9-3-5-10(19)6-4-9/h3-8,24H,2H2,1H3,(H2,23,26)
• InChIKey: UZPCZDVLARWNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-({[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]amino}methylidene)-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: ethyl 3-{[2-(aminocarbonyl)-5-(4-chlorophenyl)-3-thienyl]amino}-2-(2,2,2-trifluoroacetyl)acrylate

Database IDs

• MDL Number: MFCD09998106
• PubChem SID: 162082350
• PubChem CID: 2780255

CALCULATED PROPERTIES

• Acid pKa: 10.108101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.823557
• LogD (pH = 7.4): 4.8227596
• Log P: 4.823567
• Molar Refractivity: 103.1063 cm^3
• Polarizability: 38.727516 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true