ethyl 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[[4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioyl]amino]thiophene-3-carboxylate CAS Name: 2-[[[4-(4-nitrophenyl)sulfonyl-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[[4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioyl]amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-nosylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C25H26N4O6S3 MolecularWeight: 574.69214

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H26N4O6S3/c1-2-35-24(30)22-17-20(16-18-6-4-3-5-7-18)37-23(22)26-25(36)27-12-14-28(15-13-27)38(33,34)21-10-8-19(9-11-21)29(31)32/h3-11,17H,2,12-16H2,1H3,(H,26,36)