Molecule ID: 147525

IUPAC Name: 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid

Description: The molecule is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines.

SMILES: CC1(C)CCSc2ccc(C#Cc3ccc(C(=O)O)cn3)cc21

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

InChI: InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

Molecular Properties:
- Polar Surface Area: 75.5 Ų
- LogP: 4.2