(7-methyl-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-methyl-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-methyl-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-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-methyl-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 (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C21H19N4O3S+ MolecularWeight: 407.46556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

Isomeric SMILES

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

InChI

InChI=1S/C21H18N4O3S/c1-12-3-6-18-23-14(7-19(26)25(18)10-12)11-28-21(27)15-8-17(13-4-5-13)24-20(29-2)16(15)9-22/h3,6-8,10,13H,4-5,11H2,1-2H3/p+1