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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O4S2/c1-3-29-21(26)18-13-17(11-15-7-5-4-6-8-15)31-20(18)24-22(30)23-19-12-16(25(27)28)10-9-14(19)2/h4-10,12-13H,3,11H2,1-2H3,(H2,23,24,30)