(7-chloranyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: (7-chloranyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid (7-chloro-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H16ClN4O3S+ MolecularWeight: 427.88404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C(=CC(=N1)C2CC2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Cl)C#N

Isomeric SMILES

CSC1=C(C(=CC(=N1)C2CC2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Cl)C#N

InChI

InChI=1S/C20H15ClN4O3S/c1-29-19-15(8-22)14(7-16(24-19)11-2-3-11)20(27)28-10-13-6-18(26)25-9-12(21)4-5-17(25)23-13/h4-7,9,11H,2-3,10H2,1H3/p+1