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

Systemtic Name: (7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-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 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C17H16N3O3S+ MolecularWeight: 342.39224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H15N3O3S/c1-11-5-6-14-19-12(8-15(21)20(14)9-11)10-23-17(22)13-4-3-7-18-16(13)24-2/h3-9H,10H2,1-2H3/p+1