tert-butyl 2-cyano-5-[6-(2-ethoxy-2-oxidanylidene-ethoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoate

Systemtic Name: tert-butyl 2-cyano-5-[6-(2-ethoxy-2-oxidanylidene-ethoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoate Openeye Name: tert-butyl 2-cyano-5-[6-(2-ethoxy-2-oxo-ethoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-benzoate CAS Name: 2-cyano-5-[[6-(2-ethoxy-2-oxoethoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxybenzoate Traditional Name: 2-cyano-5-[6-(2-ethoxy-2-keto-ethoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-benzoic acid tert-butyl ester Formula: C21H22N4O8S MolecularWeight: 490.48638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)COC1=NC(=NC(=C1[N+](=O)[O-])OC2=CC(=C(C=C2)C#N)C(=O)OC(C)(C)C)SC

Isomeric SMILES

CCOC(=O)COC1=NC(=NC(=C1[N+](=O)[O-])OC2=CC(=C(C=C2)C#N)C(=O)OC(C)(C)C)SC

InChI

InChI=1S/C21H22N4O8S/c1-6-30-15(26)11-31-17-16(25(28)29)18(24-20(23-17)34-5)32-13-8-7-12(10-22)14(9-13)19(27)33-21(2,3)4/h7-9H,6,11H2,1-5H3