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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)O)C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)O)C(CCS2)(CC)CC

InChI

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