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

Systemtic Name: methyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H18N4O5S MolecularWeight: 438.45642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18N4O5S/c1-12-8-13(2)23-21(22-12)31-18-6-4-16(5-7-18)24-19(26)14-9-15(20(27)30-3)11-17(10-14)25(28)29/h4-11H,1-3H3,(H,24,26)