2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate

Systemtic Name: 2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Openeye Name: 2-(2,2,4,4-tetramethylthiochroman-6-yl)ethynyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid 2-(2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl ester IUPAC Name: 2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Traditional Name: nicotinic acid 2-(2,2,4,4-tetramethylthiochroman-6-yl)ethynyl ester Formula: C21H21NO2S MolecularWeight: 351.46194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(SC2=C1C=C(C=C2)C#COC(=O)C3=CN=CC=C3)(C)C)C

Isomeric SMILES

CC1(CC(SC2=C1C=C(C=C2)C#COC(=O)C3=CN=CC=C3)(C)C)C

InChI

InChI=1S/C21H21NO2S/c1-20(2)14-21(3,4)25-18-8-7-15(12-17(18)20)9-11-24-19(23)16-6-5-10-22-13-16/h5-8,10,12-13H,14H2,1-4H3