methyl 4-ethyl-5-methyl-2-[[4-(2-nitrophenyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 4-ethyl-5-methyl-2-[[4-(2-nitrophenyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Openeye Name: methyl 4-ethyl-5-methyl-2-[[4-(2-nitrophenyl)phenyl]carbamothioylamino]thiophene-3-carboxylate CAS Name: 4-ethyl-5-methyl-2-[[[4-(2-nitrophenyl)anilino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 4-ethyl-5-methyl-2-[[4-(2-nitrophenyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 4-ethyl-5-methyl-2-[[4-(2-nitrophenyl)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CC=C(C=C2)C3=CC=CC=C3[N+](=O)[O-])C

Isomeric SMILES

CCC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CC=C(C=C2)C3=CC=CC=C3[N+](=O)[O-])C

InChI

InChI=1S/C22H21N3O4S2/c1-4-16-13(2)31-20(19(16)21(26)29-3)24-22(30)23-15-11-9-14(10-12-15)17-7-5-6-8-18(17)25(27)28/h5-12H,4H2,1-3H3,(H2,23,24,30)