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

Systemtic Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid Openeye Name: 4-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridine-3-carboxylic acid CAS Name: 4-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid IUPAC Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid Traditional Name: 4-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinic acid Formula: C19H17NO2S MolecularWeight: 323.40878

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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