tert-butyl 5-(6-chloranyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate

Systemtic Name: tert-butyl 5-(6-chloranyl-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate Openeye Name: tert-butyl 5-(6-chloro-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)oxy-2-cyano-benzoate CAS Name: 5-[[6-chloro-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]-2-cyanobenzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-cyanobenzoate Traditional Name: 5-[6-chloro-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-2-cyano-benzoic acid tert-butyl ester Formula: C17H15ClN4O5S MolecularWeight: 422.8428

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C(=NC(=N2)SC)Cl)[N+](=O)[O-])C#N

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C(=NC(=N2)SC)Cl)[N+](=O)[O-])C#N

InChI

InChI=1S/C17H15ClN4O5S/c1-17(2,3)27-15(23)11-7-10(6-5-9(11)8-19)26-14-12(22(24)25)13(18)20-16(21-14)28-4/h5-7H,1-4H3