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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic 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-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C23H15BrN3O3S+ MolecularWeight: 493.3525

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

Isomeric SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

InChI

InChI=1S/C23H14BrN3O3S/c24-16-9-10-21-26-17(11-22(28)27(21)13-16)14-30-23(29)18-6-2-4-8-20(18)31-19-7-3-1-5-15(19)12-25/h1-11,13H,14H2/p+1