3-[2-(4-methyl-6-oxidanylidene-1-phenyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoic acid

Systemtic Name: 3-[2-(4-methyl-6-oxidanylidene-1-phenyl-pyrimidin-2-yl)sulfanylethanoylamino]benzoic acid Openeye Name: 3-[[2-(4-methyl-6-oxo-1-phenyl-pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid CAS Name: 3-[[2-[(4-methyl-6-oxo-1-phenyl-2-pyrimidinyl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid Traditional Name: 3-[[2-[(6-keto-4-methyl-1-phenyl-pyrimidin-2-yl)thio]acetyl]amino]benzoic acid Formula: C20H17N3O4S MolecularWeight: 395.43168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)N(C(=N1)SCC(=O)NC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=O)N(C(=N1)SCC(=O)NC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C20H17N3O4S/c1-13-10-18(25)23(16-8-3-2-4-9-16)20(21-13)28-12-17(24)22-15-7-5-6-14(11-15)19(26)27/h2-11H,12H2,1H3,(H,22,24)(H,26,27)