2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]ethanoate

Systemtic Name: 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]ethanoate Openeye Name: 2-[6-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]acetate CAS Name: 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridazinyl]acetate IUPAC Name: 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]acetate Traditional Name: 2-[6-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyridazin-3-yl]acetate Formula: C27H33N2O2S- MolecularWeight: 449.62812

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)CC(=O)[O-])C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NN=C(C=C3)CC(=O)[O-])C(CCS2)(CC)CC

InChI

InChI=1S/C27H34N2O2S/c1-4-7-8-9-10-20-18-25-24(27(5-2,6-3)15-16-32-25)17-21(20)11-12-22-13-14-23(29-28-22)19-26(30)31/h13-14,17-18H,4-10,15-16,19H2,1-3H3,(H,30,31)/p-1