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

Systemtic Name: methyl 2-[(4-methylsulfonylpiperazin-1-yl)carbothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: methyl 2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[(4-methylsulfonyl-1-piperazinyl)-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[(4-mesylpiperazine-1-carbothioyl)amino]-5-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C18H21N3O4S3 MolecularWeight: 439.57204

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3O4S3/c1-25-17(22)14-12-15(13-6-4-3-5-7-13)27-16(14)19-18(26)20-8-10-21(11-9-20)28(2,23)24/h3-7,12H,8-11H2,1-2H3,(H,19,26)