ethyl 2-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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