methyl 2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[4-nitro-2-(trifluoromethyl)anilino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H16F3N3O4S2 MolecularWeight: 495.49465

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=C(C=C(C=C3)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=C(C=C(C=C3)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C21H16F3N3O4S2/c1-31-19(28)15-11-14(9-12-5-3-2-4-6-12)33-18(15)26-20(32)25-17-8-7-13(27(29)30)10-16(17)21(22,23)24/h2-8,10-11H,9H2,1H3,(H2,25,26,32)