2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]ethanoic acid

Systemtic Name: 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]ethanoic acid Openeye Name: 2-[6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]-3-pyridyl]acetic acid CAS Name: 2-[6-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinyl]acetic acid IUPAC Name: 2-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]acetic acid Traditional Name: 2-[6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]-3-pyridyl]acetic acid Formula: C20H19NO2S MolecularWeight: 337.43536

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)CC(=O)O)C

Isomeric SMILES

CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)CC(=O)O)C

InChI

InChI=1S/C20H19NO2S/c1-20(2)9-10-24-18-8-5-14(11-17(18)20)3-6-16-7-4-15(13-21-16)12-19(22)23/h4-5,7-8,11,13H,9-10,12H2,1-2H3,(H,22,23)