3-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[6-methyl-4-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[6-methyl-4-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]methyl]benzoic acid IUPAC Name: 3-[(5-benzyl-6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(5-benzyl-4-keto-6-methyl-1H-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C20H18N2O3S MolecularWeight: 366.43352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N=C(N1)SCC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=O)N=C(N1)SCC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C20H18N2O3S/c1-13-17(11-14-6-3-2-4-7-14)18(23)22-20(21-13)26-12-15-8-5-9-16(10-15)19(24)25/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)