3-[[5-bromanyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-[[5-bromanyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[5-bromo-2-(p-tolylmethylsulfanyl)pyrimidine-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[5-bromo-2-[(4-methylphenyl)methylthio]-4-pyrimidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[5-bromo-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[5-bromo-2-[(4-methylbenzyl)thio]pyrimidine-4-carbonyl]amino]benzoic acid Formula: C20H16BrN3O3S MolecularWeight: 458.32834

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSC2=NC=C(C(=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)Br

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC=C(C(=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)Br

InChI

InChI=1S/C20H16BrN3O3S/c1-12-5-7-13(8-6-12)11-28-20-22-10-16(21)17(24-20)18(25)23-15-4-2-3-14(9-15)19(26)27/h2-10H,11H2,1H3,(H,23,25)(H,26,27)