Molecule ID: 5312120

IUPAC Name: 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid

Description: The molecule is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether.

SMILES: CCCCCCCOc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCS2(=O)=O

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

InChI: InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+

Molecular Properties:
- Polar Surface Area: 89.0 Ų
- LogP: 7.7