| CAS Number | 680212-25-3 |
| Catalog Number | AG01CLVD(AGN-PC-0KL0FY) |
| Chemical Name | 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 |
| 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 |
| MDL Number | MFCD00206829 |
| Molecular Formula | C21H15ClF3N3O5S |
| Molecular Weight | 513.8741 |
| SMILES | NC=1C(=C(SC1C(C1=CC(=C(C=C1)Cl)[N+](=O)[O-])=O)NC1=C(C=CC=C1)C(F)(F)F)C(=O)OCC |
| Synonyms | ethyl 4-amino-5-(4-chloro-3-nitrobenzoyl)-2-[2-(trifluoromethyl)anilino]thiophene-3-carboxylate,
680212-25-3,
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,
AC1MCYD5,
CTK6F5627,
ZINC2557731,
ZX-AP013181,
MFCD00206829,
CS-0030035,
ZINC02557731,
CID2780694,
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| Complexity | 771 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 513.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 513.872g/mol |
| Monoisotopic Mass | 513.037g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.1 |
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Certificate of Analysis
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