Ethyl-4-amino-5-(4-chloro-3-nitro-benzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate - CAS 680212-25-3
Catalog: |
BB065879 |
Product Name: |
Ethyl-4-amino-5-(4-chloro-3-nitro-benzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate |
CAS: |
680212-25-3 |
Synonyms: |
ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate; Ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-((2-(trifluoromethyl)phenyl)amino)thiophene-3-carboxylate; ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-{[2-(trifluoromethyl)phenyl]amino}thiophene-3-carboxylate; ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-(2-(trifluoromethyl)anilino)thiophene-3-carboxylate |
IUPAC Name: | ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate |
Molecular Weight: | 513.87 |
Molecular Formula: | C21H15ClF3N3O5S |
Canonical 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 |
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 |
Complexity: | 771 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 513.0373039 |
Formal Charge: | 0 |
Heavy Atom Count: | 34 |
Hydrogen Bond Acceptor Count: | 11 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 513.0373039 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 156Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 7.1 |
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