methyl 2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitro-phenyl]carbonylbenzoate

Systemtic Name: methyl 2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitro-phenyl]carbonylbenzoate Openeye Name: methyl 2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitro-benzoyl]benzoate CAS Name: 2-[[4-[(4,6-dimethyl-2-pyrimidinyl)thio]-3-nitrophenyl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzoyl]benzoate Traditional Name: 2-[4-[(4,6-dimethylpyrimidin-2-yl)thio]-3-nitro-benzoyl]benzoic acid methyl ester Formula: C21H17N3O5S MolecularWeight: 423.44178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=NC(=N1)SC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)OC)[N+](=O)[O-])C

InChI

InChI=1S/C21H17N3O5S/c1-12-10-13(2)23-21(22-12)30-18-9-8-14(11-17(18)24(27)28)19(25)15-6-4-5-7-16(15)20(26)29-3/h4-11H,1-3H3