ethyl (2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-2-carboxylate

Systemtic Name: ethyl (2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-2-carboxylate Openeye Name: ethyl (2R)-1-[[4-(2-methoxyphenyl)-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-2-carboxylate CAS Name: (2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]-2-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (2R)-1-[[4-(2-methoxyphenyl)-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-2-carboxylate Traditional Name: (2R)-1-[[4-(2-methoxyphenyl)-3-(2-thienyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-2-carboxylic acid ethyl ester Formula: C22H27N4O3S2+ MolecularWeight: 459.60478

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CS3)C4=CC=CC=C4OC

Isomeric SMILES

CCOC(=O)[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CS3)C4=CC=CC=C4OC

InChI

InChI=1S/C22H26N4O3S2/c1-3-29-21(27)17-10-6-7-13-24(17)15-25-22(30)26(16-9-4-5-11-18(16)28-2)20(23-25)19-12-8-14-31-19/h4-5,8-9,11-12,14,17H,3,6-7,10,13,15H2,1-2H3/p+1/t17-/m1/s1