3-[[4-methyl-6-oxidanidyl-5-(phenylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[4-methyl-6-oxidanidyl-5-(phenylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 3-[(5-benzyl-4-methyl-6-oxido-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[[4-methyl-6-oxido-5-(phenylmethyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[(5-benzyl-4-methyl-6-oxidopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(5-benzyl-4-methyl-6-oxido-pyrimidin-2-yl)thio]methyl]benzoate Formula: C20H16N2O3S-2 MolecularWeight: 364.41764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=CC(=C2)C(=O)[O-])[O-])CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=CC(=C2)C(=O)[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)/p-2