4-[[5-cyano-6-(3,4-dimethoxyphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[5-cyano-6-(3,4-dimethoxyphenyl)-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[5-cyano-6-(3,4-dimethoxyphenyl)-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-cyano-6-(3,4-dimethoxyphenyl)-4-oxo-1H-pyrimidin-2-yl]thio]methyl]benzoate IUPAC Name: 4-[[5-cyano-6-(3,4-dimethoxyphenyl)-4-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-cyano-6-(3,4-dimethoxyphenyl)-4-keto-1H-pyrimidin-2-yl]thio]methyl]benzoate Formula: C21H16N3O5S- MolecularWeight: 422.43384

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=C(C=C3)C(=O)[O-])C#N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)N=C(N2)SCC3=CC=C(C=C3)C(=O)[O-])C#N)OC

InChI

InChI=1S/C21H17N3O5S/c1-28-16-8-7-14(9-17(16)29-2)18-15(10-22)19(25)24-21(23-18)30-11-12-3-5-13(6-4-12)20(26)27/h3-9H,11H2,1-2H3,(H,26,27)(H,23,24,25)/p-1