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

Systemtic Name: methyl 2-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H27N3O2S2 MolecularWeight: 429.59868

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N3O2S2/c1-27-21(26)19-17-9-5-6-10-18(17)29-20(19)23-22(28)25-13-11-24(12-14-25)15-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)