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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Openeye Name: (7-bromo-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-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C16H13BrN3O3S+ MolecularWeight: 407.26172

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Br

InChI

InChI=1S/C16H12BrN3O3S/c1-24-15-12(3-2-6-18-15)16(22)23-9-11-7-14(21)20-8-10(17)4-5-13(20)19-11/h2-8H,9H2,1H3/p+1