[2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-(3-nitroanilino)-2-oxo-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid [2-(3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-nitroanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid [2-keto-2-(3-nitroanilino)ethyl] ester Formula: C18H20N4O5S MolecularWeight: 404.4402

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H20N4O5S/c1-11-15(12(2)20-18(19-11)28-3)7-8-17(24)27-10-16(23)21-13-5-4-6-14(9-13)22(25)26/h4-6,9H,7-8,10H2,1-3H3,(H,21,23)