methyl 5-[4-[2-(4-methylphenyl)sulfanylethanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

Systemtic Name: methyl 5-[4-[2-(4-methylphenyl)sulfanylethanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate Openeye Name: methyl 5-[4-[2-(p-tolylsulfanyl)acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate CAS Name: 5-[[4-[2-[(4-methylphenyl)thio]-1-oxoethyl]-1-piperazinyl]sulfonyl]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate Traditional Name: 5-[4-[2-(p-tolylthio)acetyl]piperazino]sulfonylthiophene-3-carboxylic acid methyl ester Formula: C19H22N2O5S3 MolecularWeight: 454.58338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)SCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC(=CS3)C(=O)OC

InChI

InChI=1S/C19H22N2O5S3/c1-14-3-5-16(6-4-14)27-13-17(22)20-7-9-21(10-8-20)29(24,25)18-11-15(12-28-18)19(23)26-2/h3-6,11-12H,7-10,13H2,1-2H3