(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: (4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C16H14N3O3S+ MolecularWeight: 328.36566

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC2=CC(=O)[N+]3=CC=CC=C3N2

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC2=CC(=O)[N+]3=CC=CC=C3N2

InChI

InChI=1S/C16H13N3O3S/c1-23-15-12(5-4-7-17-15)16(21)22-10-11-9-14(20)19-8-3-2-6-13(19)18-11/h2-9H,10H2,1H3/p+1