methyl 3-chloranyl-6-[[4-(2-hydroxyphenyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[[4-(2-hydroxyphenyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(2-hydroxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H20ClN3O3S2 MolecularWeight: 461.9848

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=CC=C4O)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=CC=C4O)Cl

InChI

InChI=1S/C21H20ClN3O3S2/c1-28-20(27)19-18(22)14-7-6-13(12-17(14)30-19)23-21(29)25-10-8-24(9-11-25)15-4-2-3-5-16(15)26/h2-7,12,26H,8-11H2,1H3,(H,23,29)