2-(2,2-diethyl-4,4-dimethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate

Systemtic Name: 2-(2,2-diethyl-4,4-dimethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Openeye Name: 2-(2,2-diethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid 2-(2,2-diethyl-4,4-dimethyl-3H-1-benzothiopyran-6-yl)ethynyl ester IUPAC Name: 2-(2,2-diethyl-4,4-dimethyl-3H-thiochromen-6-yl)ethynyl pyridine-3-carboxylate Traditional Name: nicotinic acid 2-(2,2-diethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl ester Formula: C23H25NO2S MolecularWeight: 379.5151

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CC(C2=C(S1)C=CC(=C2)C#COC(=O)C3=CN=CC=C3)(C)C)CC

Isomeric SMILES

CCC1(CC(C2=C(S1)C=CC(=C2)C#COC(=O)C3=CN=CC=C3)(C)C)CC

InChI

InChI=1S/C23H25NO2S/c1-5-23(6-2)16-22(3,4)19-14-17(9-10-20(19)27-23)11-13-26-21(25)18-8-7-12-24-15-18/h7-10,12,14-15H,5-6,16H2,1-4H3