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

Systemtic Name: methyl 3-chloranyl-6-[[4-(phenylsulfonyl)piperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[4-(benzenesulfonyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[4-(benzenesulfonyl)piperazine-1-carbothioyl]amino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(4-besylpiperazine-1-carbothioyl)amino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H20ClN3O4S3 MolecularWeight: 510.0492

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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)S(=O)(=O)C4=CC=CC=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN3O4S3/c1-29-20(26)19-18(22)16-8-7-14(13-17(16)31-19)23-21(30)24-9-11-25(12-10-24)32(27,28)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,30)