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

Systemtic Name: methyl 3-chloranyl-6-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[(4-benzylpiperazine-1-carbothioyl)amino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(4-benzylpiperazine-1-carbothioyl)amino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(4-benzylpiperazine-1-carbothioyl)amino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C22H22ClN3O2S2 MolecularWeight: 460.01198

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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)CC4=CC=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)CC4=CC=CC=C4)Cl

InChI

InChI=1S/C22H22ClN3O2S2/c1-28-21(27)20-19(23)17-8-7-16(13-18(17)30-20)24-22(29)26-11-9-25(10-12-26)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,24,29)