6-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]-5-methyl-pyridine-3-carboxylic acid

Systemtic Name: 6-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]-5-methyl-pyridine-3-carboxylic acid Openeye Name: 6-[2-(4,4-dibutylthiochroman-6-yl)ethynyl]-5-methyl-pyridine-3-carboxylic acid CAS Name: 6-[2-(4,4-dibutyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-5-methyl-3-pyridinecarboxylic acid IUPAC Name: 6-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]-5-methylpyridine-3-carboxylic acid Traditional Name: 6-[2-(4,4-dibutylthiochroman-6-yl)ethynyl]-5-methyl-nicotinic acid Formula: C26H31NO2S MolecularWeight: 421.59484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CCSC2=C1C=C(C=C2)C#CC3=C(C=C(C=N3)C(=O)O)C)CCCC

Isomeric SMILES

CCCCC1(CCSC2=C1C=C(C=C2)C#CC3=C(C=C(C=N3)C(=O)O)C)CCCC

InChI

InChI=1S/C26H31NO2S/c1-4-6-12-26(13-7-5-2)14-15-30-24-11-9-20(17-22(24)26)8-10-23-19(3)16-21(18-27-23)25(28)29/h9,11,16-18H,4-7,12-15H2,1-3H3,(H,28,29)