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

Systemtic Name: ethyl 5-azanyl-4-cyano-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxylate Openeye Name: ethyl 5-amino-4-cyano-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-4-cyano-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]thiophene-2-carboxylate Traditional Name: 5-amino-4-cyano-3-[(4-pyridin-1-ium-2-ylpiperazino)methyl]thiophene-2-carboxylic acid ethyl ester Formula: C18H22N5O2S+ MolecularWeight: 372.46458

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)CN2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)CN2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H21N5O2S/c1-2-25-18(24)16-14(13(11-19)17(20)26-16)12-22-7-9-23(10-8-22)15-5-3-4-6-21-15/h3-6H,2,7-10,12,20H2,1H3/p+1