8-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate

Systemtic Name: 8-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Openeye Name: 8-[(4,6,8-trimethyl-2-quinolyl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate CAS Name: 8-[[(4,6,8-trimethyl-2-quinolinyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylate IUPAC Name: 8-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Traditional Name: 8-[[(4,6,8-trimethyl-2-quinolyl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylate Formula: C22H20NO4S- MolecularWeight: 394.4635

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)C(=CC(=N2)SCC3=CC(=CC4=C3OCOC4)C(=O)[O-])C)C

Isomeric SMILES

CC1=CC(=C2C(=C1)C(=CC(=N2)SCC3=CC(=CC4=C3OCOC4)C(=O)[O-])C)C

InChI

InChI=1S/C22H21NO4S/c1-12-4-14(3)20-18(5-12)13(2)6-19(23-20)28-10-17-8-15(22(24)25)7-16-9-26-11-27-21(16)17/h4-8H,9-11H2,1-3H3,(H,24,25)/p-1