dimethyl 3-methyl-5-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[[4-(phenylmethyl)piperazin-1-yl]carbothioylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[[4-(phenylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(4-benzylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[(4-benzylpiperazine-1-carbothioyl)amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C21H25N3O4S2 MolecularWeight: 447.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H25N3O4S2/c1-14-16(19(25)27-2)18(30-17(14)20(26)28-3)22-21(29)24-11-9-23(10-12-24)13-15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3,(H,22,29)