2-(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate

Systemtic Name: 2-(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Openeye Name: 2-(2,2,4,4,7-pentamethylthiochroman-6-yl)ethynyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid 2-(2,2,4,4,7-pentamethyl-3H-1-benzothiopyran-6-yl)ethynyl ester IUPAC Name: 2-(2,2,4,4,7-pentamethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Traditional Name: nicotinic acid 2-(2,2,4,4,7-pentamethylthiochroman-6-yl)ethynyl ester Formula: C22H23NO2S MolecularWeight: 365.48852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C#COC(=O)C3=CN=CC=C3)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CC1=CC2=C(C=C1C#COC(=O)C3=CN=CC=C3)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C22H23NO2S/c1-15-11-19-18(21(2,3)14-22(4,5)26-19)12-16(15)8-10-25-20(24)17-7-6-9-23-13-17/h6-7,9,11-13H,14H2,1-5H3