3-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenoxy]ethanoylamino]benzoic acid

Systemtic Name: 3-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenoxy]ethanoylamino]benzoic acid Openeye Name: 3-[[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenoxy]acetyl]amino]benzoic acid CAS Name: 3-[[2-[4-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]phenoxy]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenoxy]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[4-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]phenoxy]acetyl]amino]benzoic acid Formula: C22H21N3O4S MolecularWeight: 423.48484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)OCC(=O)NC3=CC=CC(=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)OCC(=O)NC3=CC=CC(=C3)C(=O)O)C

InChI

InChI=1S/C22H21N3O4S/c1-14-10-15(2)24-22(23-14)30-13-16-6-8-19(9-7-16)29-12-20(26)25-18-5-3-4-17(11-18)21(27)28/h3-11H,12-13H2,1-2H3,(H,25,26)(H,27,28)