Ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate

• Catalog: OFC680212253
• CAS: 680212-25-3
• Category: Fluorinated Thiophenes
• MDL Number: MFCD00206829

• IUPAC Name: ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate
• InChI: InChI=1S/C21H15ClF3N3O5S/c1-2-33-20(30)15-16(26)18(17(29)10-7-8-12(22)14(9-10)28(31)32)34-19(15)27-13-6-4-3-5-11(13)21(23,24)25/h3-9,27H,2,26H2,1H3
• InChI Key: UGKAUCAWOPUFHC-UHFFFAOYSA-N
• Isomeric SMILES: CCOC(=O)C1=C(SC(=C1N)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])NC3=CC=CC=C3C(F)(F)F

• Molecular Formula: C21H15ClF3N3O5S
• Molecular Weight: 513.87

• XLogP3-AA: 7.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 513.0373039 g/mol
• Monoisotopic Mass: 513.0373039 g/mol
• Topological Polar Surface Area: 156Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 771