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

Systemtic Name: 3-[[2-[(2-methylphenyl)methylsulfanyl]-5-phenylsulfanyl-pyrimidin-4-yl]carbonylamino]benzoic acid Openeye Name: 3-[[2-(o-tolylmethylsulfanyl)-5-phenylsulfanyl-pyrimidine-4-carbonyl]amino]benzoic acid CAS Name: 3-[[[2-[(2-methylphenyl)methylthio]-5-(phenylthio)-4-pyrimidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[2-[(2-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carbonyl]amino]benzoic acid Traditional Name: 3-[[2-[(2-methylbenzyl)thio]-5-(phenylthio)pyrimidine-4-carbonyl]amino]benzoic acid Formula: C26H21N3O3S2 MolecularWeight: 487.59324

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CSC2=NC=C(C(=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)SC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC=C1CSC2=NC=C(C(=N2)C(=O)NC3=CC=CC(=C3)C(=O)O)SC4=CC=CC=C4

InChI

InChI=1S/C26H21N3O3S2/c1-17-8-5-6-9-19(17)16-33-26-27-15-22(34-21-12-3-2-4-13-21)23(29-26)24(30)28-20-11-7-10-18(14-20)25(31)32/h2-15H,16H2,1H3,(H,28,30)(H,31,32)