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

• Catalog: OFC648410122
• CAS: 648410-12-2
• Category: Fluorinated Thiophenes
• MDL Number: MFCD09998104

• IUPAC Name: ethyl (E)-2-[(5-tert-butyl-2-carbamoylthiophen-3-yl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
• InChI: InChI=1S/C16H19F3N2O4S/c1-5-25-14(24)8(12(22)16(17,18)19)7-21-9-6-10(15(2,3)4)26-11(9)13(20)23/h6-7,22H,5H2,1-4H3,(H2,20,23)/b12-8+,21-7?
• InChI Key: PLZGSRDERZEKMR-HKQAAHTESA-N
• Isomeric SMILES: CCOC(=O)/C(=C(\C(F)(F)F)/O)/C=NC1=C(SC(=C1)C(C)(C)C)C(=O)N

• Molecular Formula: C16H19F3N2O4S
• Molecular Weight: 392.39

• XLogP3-AA: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 392.10176275 g/mol
• Monoisotopic Mass: 392.10176275 g/mol
• Topological Polar Surface Area: 130Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 612