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

Systemtic Name: ethyl 5-azanyl-4-cyano-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-2-carboxylate Openeye Name: ethyl 5-amino-4-cyano-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-2-carboxylate CAS Name: 5-amino-4-cyano-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-4-cyano-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]thiophene-2-carboxylate Traditional Name: 5-amino-4-cyano-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]thiophene-2-carboxylic acid ethyl ester Formula: C17H21N6O2S+ MolecularWeight: 373.45264

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C17H20N6O2S/c1-2-25-16(24)14-13(12(10-18)15(19)26-14)11-22-6-8-23(9-7-22)17-20-4-3-5-21-17/h3-5H,2,6-9,11,19H2,1H3/p+1