Molecule ID: 3114900

IUPAC Name: 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid

Description: The molecule is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids.

SMILES: O=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O

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

InChI: InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)

Molecular Properties:
- Polar Surface Area: 100.0 Ų
- LogP: 4.2