ethyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]carbamoyl]-5-nitro-benzoate

Systemtic Name: ethyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]carbamoyl]-5-nitro-benzoate Openeye Name: ethyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[4-[(4,6-dimethyl-2-pyrimidinyl)thio]anilino]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[4-[(4,6-dimethylpyrimidin-2-yl)thio]phenyl]carbamoyl]-5-nitro-benzoic acid ethyl ester Formula: C22H20N4O5S MolecularWeight: 452.483

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)SC3=NC(=CC(=N3)C)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)SC3=NC(=CC(=N3)C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H20N4O5S/c1-4-31-21(28)16-10-15(11-18(12-16)26(29)30)20(27)25-17-5-7-19(8-6-17)32-22-23-13(2)9-14(3)24-22/h5-12H,4H2,1-3H3,(H,25,27)