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

Systemtic Name: 6-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-5-methyl-pyridine-3-carboxylic acid Openeye Name: 6-[2-(4,4-diethylthiochroman-6-yl)ethynyl]-5-methyl-pyridine-3-carboxylic acid CAS Name: 6-[2-(4,4-diethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-5-methyl-3-pyridinecarboxylic acid IUPAC Name: 6-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-5-methylpyridine-3-carboxylic acid Traditional Name: 6-[2-(4,4-diethylthiochroman-6-yl)ethynyl]-5-methyl-nicotinic acid Formula: C22H23NO2S MolecularWeight: 365.48852

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCSC2=C1C=C(C=C2)C#CC3=C(C=C(C=N3)C(=O)O)C)CC

Isomeric SMILES

CCC1(CCSC2=C1C=C(C=C2)C#CC3=C(C=C(C=N3)C(=O)O)C)CC

InChI

InChI=1S/C22H23NO2S/c1-4-22(5-2)10-11-26-20-9-7-16(13-18(20)22)6-8-19-15(3)12-17(14-23-19)21(24)25/h7,9,12-14H,4-5,10-11H2,1-3H3,(H,24,25)