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

Systemtic Name: ethyl 6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]nicotinic acid ethyl ester Formula: C29H37NO2S MolecularWeight: 463.67458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C29H37NO2S/c1-7-9-10-11-12-21-18-26-25(28(3,4)20-29(5,6)33-26)17-22(21)13-15-24-16-14-23(19-30-24)27(31)32-8-2/h14,16-19H,7-12,20H2,1-6H3