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

Systemtic Name: methyl 5-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 5-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 5-phenyl-2-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylic acid methyl ester Formula: C22H23N4O2S2+ MolecularWeight: 439.57362

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H22N4O2S2/c1-28-21(27)17-15-18(16-7-3-2-4-8-16)30-20(17)24-22(29)26-13-11-25(12-14-26)19-9-5-6-10-23-19/h2-10,15H,11-14H2,1H3,(H,24,29)/p+1