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

Systemtic Name: methyl 3-chloranyl-6-[(4-pyridin-2-ylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(2-pyridyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(2-pyridinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(2-pyridyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylic acid methyl ester Formula: C20H19ClN4O2S2 MolecularWeight: 446.97346

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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=N4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=CC=CC=N4)Cl

InChI

InChI=1S/C20H19ClN4O2S2/c1-27-19(26)18-17(21)14-6-5-13(12-15(14)29-18)23-20(28)25-10-8-24(9-11-25)16-4-2-3-7-22-16/h2-7,12H,8-11H2,1H3,(H,23,28)