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

Systemtic Name: ethyl 2-[[4-(phenylsulfonyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H27N3O4S3 MolecularWeight: 493.66248

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O4S3/c1-2-29-21(26)19-17-10-6-7-11-18(17)31-20(19)23-22(30)24-12-14-25(15-13-24)32(27,28)16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3,(H,23,30)