8-[(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid

Systemtic Name: 8-[(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Openeye Name: 8-[(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid CAS Name: 8-[[(2-methyl-6-phenyl-4-pyrimidinyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid IUPAC Name: 8-[(2-methyl-6-phenylpyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Traditional Name: 8-[[(2-methyl-6-phenyl-pyrimidin-4-yl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid Formula: C21H18N2O4S MolecularWeight: 394.44362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC(=N1)SCC2=CC(=CC3=C2OCOC3)C(=O)O)C4=CC=CC=C4

Isomeric SMILES

CC1=NC(=CC(=N1)SCC2=CC(=CC3=C2OCOC3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C21H18N2O4S/c1-13-22-18(14-5-3-2-4-6-14)9-19(23-13)28-11-17-8-15(21(24)25)7-16-10-26-12-27-20(16)17/h2-9H,10-12H2,1H3,(H,24,25)