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

• Catalog: OFC648410279
• CAS: 648410-27-9
• Category: Fluorinated Thiophenes
• MDL Number: MFCD09998108

• IUPAC Name: methyl (E)-2-[[2-carbamoyl-5-(4-methoxyphenyl)thiophen-3-yl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
• InChI: InChI=1S/C18H15F3N2O5S/c1-27-10-5-3-9(4-6-10)13-7-12(14(29-13)16(22)25)23-8-11(17(26)28-2)15(24)18(19,20)21/h3-8,24H,1-2H3,(H2,22,25)/b15-11+,23-8?
• InChI Key: PYCKLBYMXVWAKO-LYTPJQQWSA-N
• Isomeric SMILES: COC1=CC=C(C=C1)C2=CC(=C(S2)C(=O)N)N=C/C(=C(/C(F)(F)F)\O)/C(=O)OC

• Molecular Formula: C18H15F3N2O5S
• Molecular Weight: 428.38

• XLogP3-AA: 3.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 428.06537724 g/mol
• Monoisotopic Mass: 428.06537724 g/mol
• Topological Polar Surface Area: 139Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 675