methyl 5-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 5-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 5-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 5-ethyl-2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C18H23N4O2S2+ MolecularWeight: 391.53082

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3)C(=O)OC

InChI

InChI=1S/C18H22N4O2S2/c1-3-13-12-14(17(23)24-2)16(26-13)20-18(25)22-10-8-21(9-11-22)15-6-4-5-7-19-15/h4-7,12H,3,8-11H2,1-2H3,(H,20,25)/p+1