ethyl 5-cyano-2-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidene-pyridine-3-carboxylate

Systemtic Name: ethyl 5-cyano-2-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidene-pyridine-3-carboxylate Openeye Name: ethyl 5-cyano-2-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-6-thioxo-pyridine-3-carboxylate CAS Name: 5-cyano-2-methyl-1-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-6-sulfanylidene-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-2-methyl-1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidenepyridine-3-carboxylate Traditional Name: 5-cyano-2-methyl-1-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-6-thioxo-nicotinic acid ethyl ester Formula: C19H23N6O2S+ MolecularWeight: 399.48992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H22N6O2S/c1-3-27-18(26)16-11-15(12-20)17(28)25(14(16)2)13-23-7-9-24(10-8-23)19-21-5-4-6-22-19/h4-6,11H,3,7-10,13H2,1-2H3/p+1