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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(methylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(methylthio)methyl]-2-benzofurancarboxylic 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 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(methylthio)methyl]coumarilic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H16BrN2O4S+ MolecularWeight: 460.32104

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Descriptors Computed from Structure

Canonical SMILES:

CSCC1=C(OC2=CC=CC=C21)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

Isomeric SMILES

CSCC1=C(OC2=CC=CC=C21)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

InChI

InChI=1S/C20H15BrN2O4S/c1-28-11-15-14-4-2-3-5-16(14)27-19(15)20(25)26-10-13-8-18(24)23-9-12(21)6-7-17(23)22-13/h2-9H,10-11H2,1H3/p+1