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

Systemtic Name: methyl 2-[[4-(4-hydroxyphenyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(4-hydroxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(4-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=C(C=C4)O

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S2/c1-27-20(26)18-16-4-2-3-5-17(16)29-19(18)22-21(28)24-12-10-23(11-13-24)14-6-8-15(25)9-7-14/h6-9,25H,2-5,10-13H2,1H3,(H,22,28)