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

Systemtic Name: ethyl 5-(phenylmethyl)-2-[[4-(phenylsulfonyl)piperazin-1-yl]carbothioylamino]thiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(benzenesulfonyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-5-benzylthiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-besylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid ethyl ester Formula: C25H27N3O4S3 MolecularWeight: 529.69458

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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=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H27N3O4S3/c1-2-32-24(29)22-18-20(17-19-9-5-3-6-10-19)34-23(22)26-25(33)27-13-15-28(16-14-27)35(30,31)21-11-7-4-8-12-21/h3-12,18H,2,13-17H2,1H3,(H,26,33)