ethyl 2-{[(2-carbamoylthiophen-3-yl)amino]methylidene}-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 95700
• Molecular Formular: C12H11F3N2O4S
• Molecular Mass: 336.2869496
• Monoisotopic Mass: 336.0391625
• SMILES: s1c(c(N/C=C(\C(=O)C(F)(F)F)/C(=O)OCC)cc1)C(=O)N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccsc1C(=O)N)/C(=O)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O4S/c1-2-21-11(20)6(9(18)12(13,14)15)5-17-7-3-4-22-8(7)10(16)19/h3-5,17H,2H2,1H3,(H2,16,19)
• InChIKey: IGNVHBCXMBWQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09998105
• PubChem SID: 162082349
• PubChem CID: 2780254

CALCULATED PROPERTIES

• Acid pKa: 10.139859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5755816
• LogD (pH = 7.4): 2.5748408
• Log P: 2.575591
• Molar Refractivity: 73.3812 cm^3
• Polarizability: 26.21026 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true