8-[(6-phenylpyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid

Systemtic Name: 8-[(6-phenylpyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Openeye Name: 8-[(6-phenylpyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid CAS Name: 8-[[(6-phenyl-4-pyrimidinyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid IUPAC Name: 8-[(6-phenylpyrimidin-4-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylic acid Traditional Name: 8-[[(6-phenylpyrimidin-4-yl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid Formula: C20H16N2O4S MolecularWeight: 380.41704

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C(=CC(=C2)C(=O)O)CSC3=NC=NC(=C3)C4=CC=CC=C4)OCO1

Isomeric SMILES

C1C2=C(C(=CC(=C2)C(=O)O)CSC3=NC=NC(=C3)C4=CC=CC=C4)OCO1

InChI

InChI=1S/C20H16N2O4S/c23-20(24)14-6-15-9-25-12-26-19(15)16(7-14)10-27-18-8-17(21-11-22-18)13-4-2-1-3-5-13/h1-8,11H,9-10,12H2,(H,23,24)