methyl 2-[(4-methylsulfonylpiperazin-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-methylsulfonylpiperazin-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 2-[[(4-methylsulfonyl-1-piperazinyl)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-mesylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C19H23N3O4S3 MolecularWeight: 453.59862

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C19H23N3O4S3/c1-26-18(23)16-13-15(12-14-6-4-3-5-7-14)28-17(16)20-19(27)21-8-10-22(11-9-21)29(2,24)25/h3-7,13H,8-12H2,1-2H3,(H,20,27)