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

Systemtic Name: (7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-azanyl-3-methylsulfanyl-benzoate Openeye Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-amino-3-methylsulfanyl-benzoate CAS Name: 4-amino-3-(methylthio)benzoic 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 4-amino-3-methylsulfanylbenzoate Traditional Name: 4-amino-3-(methylthio)benzoic acid (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C18H18N3O3S+ MolecularWeight: 356.41882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O3S/c1-11-3-6-16-20-13(8-17(22)21(16)9-11)10-24-18(23)12-4-5-14(19)15(7-12)25-2/h3-9H,10H2,1-2H3,(H2,19,23)/p+1