4-[2-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoic acid

Systemtic Name: 4-[2-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 4-[2-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylpropanoylamino]benzoic acid CAS Name: 4-[[2-[(2-methyl-6-phenyl-4-pyrimidinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-[2-[(2-methyl-6-phenyl-pyrimidin-4-yl)thio]propanoylamino]benzoic acid Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC(=N1)SC(C)C(=O)NC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CC1=NC(=CC(=N1)SC(C)C(=O)NC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C21H19N3O3S/c1-13(20(25)24-17-10-8-16(9-11-17)21(26)27)28-19-12-18(22-14(2)23-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,24,25)(H,26,27)