Molecule ID: 5352624

IUPAC Name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid

Description: The molecule is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.

SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1

SELFIES: [C][S][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][/C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Molecular Properties:
- Polar Surface Area: 62.6 Ų
- LogP: 4.8