ethynyl 2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)pyridine-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C3=C(C=CC=N3)C(=O)OC#C)C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C3=C(C=CC=N3)C(=O)OC#C)C(CCS2)(CC)CC

InChI

InChI=1S/C27H33NO2S/c1-5-9-10-11-13-20-18-24-23(27(6-2,7-3)15-17-31-24)19-22(20)25-21(14-12-16-28-25)26(29)30-8-4/h4,12,14,16,18-19H,5-7,9-11,13,15,17H2,1-3H3