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

Systemtic Name: methyl 3-chloranyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[[4-(p-tolylsulfonyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-tosylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylic acid methyl ester Formula: C22H22ClN3O4S3 MolecularWeight: 524.07578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=S)NC3=CC4=C(C=C3)C(=C(S4)C(=O)OC)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=S)NC3=CC4=C(C=C3)C(=C(S4)C(=O)OC)Cl

InChI

InChI=1S/C22H22ClN3O4S3/c1-14-3-6-16(7-4-14)33(28,29)26-11-9-25(10-12-26)22(31)24-15-5-8-17-18(13-15)32-20(19(17)23)21(27)30-2/h3-8,13H,9-12H2,1-2H3,(H,24,31)