Ethyl 3-{[2-(aminocarbonyl)-5-(4-chlorophenyl)-3-thienyl]amino}-2-(2,2,2-trifluoroacetyl)acrylate

• Catalog: OFC648410166
• CAS: 648410-16-6
• Category: Fluorinated Thiophenes
• MDL Number: MFCD09998106

• IUPAC Name: ethyl (E)-2-[[2-carbamoyl-5-(4-chlorophenyl)thiophen-3-yl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
• 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/h3-8,25H,2H2,1H3,(H2,23,26)/b15-11+,24-8?
• InChI Key: XHHNSTFBHAEKGB-OAFWJZSRSA-N
• Isomeric SMILES: CCOC(=O)/C(=C(\C(F)(F)F)/O)/C=NC1=C(SC(=C1)C2=CC=C(C=C2)Cl)C(=O)N

• Molecular Formula: C18H14ClF3N2O4S
• Molecular Weight: 446.83

• XLogP3-AA: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 446.0314903 g/mol
• Monoisotopic Mass: 446.0314903 g/mol
• Topological Polar Surface Area: 130Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 679