methyl 7-methylidene-4-oxidanylidene-2-(phenylmethylsulfanyl)-5-pyridin-1-ium-3-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: methyl 7-methylidene-4-oxidanylidene-2-(phenylmethylsulfanyl)-5-pyridin-1-ium-3-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate Openeye Name: methyl 2-benzylsulfanyl-7-methylene-4-oxo-5-pyridin-1-ium-3-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 7-methylene-4-oxo-2-(phenylmethylthio)-5-(3-pyridin-1-iumyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylic acid methyl ester IUPAC Name: methyl 2-benzylsulfanyl-7-methylidene-4-oxo-5-pyridin-1-ium-3-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-(benzylthio)-4-keto-7-methylene-5-pyridin-1-ium-3-yl-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylic acid methyl ester Formula: C22H21N4O3S+ MolecularWeight: 421.49214

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1C(C2=C(NC1=C)NC(=NC2=O)SCC3=CC=CC=C3)C4=C[NH+]=CC=C4

Isomeric SMILES

COC(=O)C1C(C2=C(NC1=C)NC(=NC2=O)SCC3=CC=CC=C3)C4=C[NH+]=CC=C4

InChI

InChI=1S/C22H20N4O3S/c1-13-16(21(28)29-2)17(15-9-6-10-23-11-15)18-19(24-13)25-22(26-20(18)27)30-12-14-7-4-3-5-8-14/h3-11,16-17H,1,12H2,2H3,(H2,24,25,26,27)/p+1