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

Systemtic Name: ethyl 5-[3-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate Openeye Name: ethyl 5-[3-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]pentanoate CAS Name: 5-[3-[2-(7-ethyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[3-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate Traditional Name: 5-[3-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]valeric acid ethyl ester Formula: C26H32N2O2S MolecularWeight: 436.60948

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1C#CC3=NC=CN=C3CCCCC(=O)OCC)C(CCS2)(C)C

Isomeric SMILES

CCC1=CC2=C(C=C1C#CC3=NC=CN=C3CCCCC(=O)OCC)C(CCS2)(C)C

InChI

InChI=1S/C26H32N2O2S/c1-5-19-18-24-21(26(3,4)13-16-31-24)17-20(19)11-12-23-22(27-14-15-28-23)9-7-8-10-25(29)30-6-2/h14-15,17-18H,5-10,13,16H2,1-4H3