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

Systemtic Name: methyl 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(3-hydroxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(3-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S2/c1-27-20(26)18-16-7-2-3-8-17(16)29-19(18)22-21(28)24-11-9-23(10-12-24)14-5-4-6-15(25)13-14/h4-6,13,25H,2-3,7-12H2,1H3,(H,22,28)