methyl 2-[[4-(phenylsulfonyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(phenylsulfonyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(benzenesulfonyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-besylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25N3O4S3 MolecularWeight: 479.6359

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H25N3O4S3/c1-28-20(25)18-16-9-5-6-10-17(16)30-19(18)22-21(29)23-11-13-24(14-12-23)31(26,27)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,29)