ethyl 5-azanyl-4-cyano-3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]thiophene-2-carboxylate

Systemtic Name: ethyl 5-azanyl-4-cyano-3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]thiophene-2-carboxylate Openeye Name: ethyl 5-amino-4-cyano-3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[[4-(2-ethoxyphenyl)-1-piperazin-1-iumyl]methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-4-cyano-3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]thiophene-2-carboxylate Traditional Name: 5-amino-4-cyano-3-[(4-o-phenetylpiperazin-1-ium-1-yl)methyl]thiophene-2-carboxylic acid ethyl ester Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1N2CC[NH+](CC2)CC3=C(SC(=C3C#N)N)C(=O)OCC

Isomeric SMILES

CCOC1=CC=CC=C1N2CC[NH+](CC2)CC3=C(SC(=C3C#N)N)C(=O)OCC

InChI

InChI=1S/C21H26N4O3S/c1-3-27-18-8-6-5-7-17(18)25-11-9-24(10-12-25)14-16-15(13-22)20(23)29-19(16)21(26)28-4-2/h5-8H,3-4,9-12,14,23H2,1-2H3/p+1