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

Systemtic Name: methyl 2-[(2-methyl-3-nitro-phenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[(2-methyl-3-nitro-phenyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[(2-methyl-3-nitroanilino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[(2-methyl-3-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(2-methyl-3-nitro-phenyl)thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H19N3O4S2 MolecularWeight: 441.52326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])NC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H19N3O4S2/c1-13-17(9-6-10-18(13)24(26)27)22-21(29)23-19-16(20(25)28-2)12-15(30-19)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H2,22,23,29)