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

Systemtic Name: ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-thiochroman-6-yl)ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-1-benzothiopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-(2,2,4,4-tetramethyl-7-propyl-thiochroman-6-yl)ethynyl]nicotinic acid ethyl ester Formula: C26H31NO2S MolecularWeight: 421.59484

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CC(S2)(C)C)(C)C

InChI

InChI=1S/C26H31NO2S/c1-7-9-18-15-23-22(25(3,4)17-26(5,6)30-23)14-19(18)10-12-21-13-11-20(16-27-21)24(28)29-8-2/h11,13-16H,7-9,17H2,1-6H3