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

Systemtic Name: ethyl 5-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate Openeye Name: ethyl 5-[5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]pentanoate CAS Name: 5-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[5-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate Traditional Name: 5-[5-[2-(7-hexyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]valeric acid ethyl ester Formula: C30H40N2O2S MolecularWeight: 492.7158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H40N2O2S/c1-5-7-8-9-12-24-20-27-26(30(3,4)17-18-35-27)19-25(24)16-15-23-21-31-28(32-22-23)13-10-11-14-29(33)34-6-2/h19-22H,5-14,17-18H2,1-4H3