[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate

Systemtic Name: [5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate Openeye Name: [5-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl] butanoate CAS Name: butanoic acid [5-[2-(4,4-diethyl-7-hexyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl] ester IUPAC Name: [5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl] butanoate Traditional Name: butyric acid [5-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl] ester Formula: C29H38N2O2S MolecularWeight: 478.68922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)OC(=O)CCC)C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)OC(=O)CCC)C(CCS2)(CC)CC

InChI

InChI=1S/C29H38N2O2S/c1-5-9-10-11-13-22-19-26-25(29(7-3,8-4)16-17-34-26)18-23(22)14-15-24-20-31-27(21-30-24)33-28(32)12-6-2/h18-21H,5-13,16-17H2,1-4H3