2-[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-3-phenyl-propanoic acid

Systemtic Name: 2-[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-3-phenyl-propanoic acid Openeye Name: 2-[6-(5-cyano-2-nitro-phenoxy)-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxy-3-phenyl-propanoic acid CAS Name: 2-[[6-(5-cyano-2-nitrophenoxy)-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]-3-phenylpropanoic acid IUPAC Name: 2-[6-(5-cyano-2-nitrophenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-phenylpropanoic acid Traditional Name: 2-[6-(5-cyano-2-nitro-phenoxy)-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxy-3-phenyl-propionic acid Formula: C21H15N5O8S MolecularWeight: 497.4375

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=C(C(=N1)OC(CC2=CC=CC=C2)C(=O)O)[N+](=O)[O-])OC3=C(C=CC(=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CSC1=NC(=C(C(=N1)OC(CC2=CC=CC=C2)C(=O)O)[N+](=O)[O-])OC3=C(C=CC(=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H15N5O8S/c1-35-21-23-18(33-15-10-13(11-22)7-8-14(15)25(29)30)17(26(31)32)19(24-21)34-16(20(27)28)9-12-5-3-2-4-6-12/h2-8,10,16H,9H2,1H3,(H,27,28)