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

Systemtic Name: 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanoic acid Openeye Name: 2-[5-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]acetic acid CAS Name: 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl]acetic acid IUPAC Name: 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid Traditional Name: 2-[5-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]acetic acid Formula: C27H34N2O2S MolecularWeight: 450.63606

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H34N2O2S/c1-4-7-8-9-10-20-16-25-24(27(5-2,6-3)13-14-32-25)15-21(20)11-12-22-18-29-23(19-28-22)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31)