2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoate

Systemtic Name: 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoate Openeye Name: 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetate CAS Name: 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]acetate IUPAC Name: 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-3H-thiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate Traditional Name: 2-[5-[2-(7-hexyl-2,2,4,4-tetramethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetate Formula: C27H33N2O2S- MolecularWeight: 449.62812

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)[O-])C(CC(S2)(C)C)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)[O-])C(CC(S2)(C)C)(C)C

InChI

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