dimethyl 3-methyl-5-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 3-methyl-5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 3-methyl-5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate Traditional Name: 3-methyl-5-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C19H23N4O4S2+ MolecularWeight: 435.54032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OC

InChI

InChI=1S/C19H22N4O4S2/c1-12-14(17(24)26-2)16(29-15(12)18(25)27-3)21-19(28)23-10-8-22(9-11-23)13-6-4-5-7-20-13/h4-7H,8-11H2,1-3H3,(H,21,28)/p+1