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

Systemtic Name: ethyl 2-[(4-methylsulfonylpiperazin-1-yl)carbothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C20H25N3O4S3 MolecularWeight: 467.6252

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O4S3/c1-3-27-19(24)17-14-16(13-15-7-5-4-6-8-15)29-18(17)21-20(28)22-9-11-23(12-10-22)30(2,25)26/h4-8,14H,3,9-13H2,1-2H3,(H,21,28)