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

Systemtic Name: 2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Openeye Name: 2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid 2-(7-hexyl-2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl ester IUPAC Name: 2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Traditional Name: nicotinic acid 2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl ester Formula: C27H33NO2S MolecularWeight: 435.62142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#COC(=O)C3=CN=CC=C3)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#COC(=O)C3=CN=CC=C3)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C27H33NO2S/c1-6-7-8-9-11-20-17-24-23(26(2,3)19-27(4,5)31-24)16-21(20)13-15-30-25(29)22-12-10-14-28-18-22/h10,12,14,16-18H,6-9,11,19H2,1-5H3