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

Systemtic Name: ethyl 5-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]pentanoate Openeye Name: ethyl 5-[6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]-3-pyridyl]pentanoate CAS Name: 5-[6-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridinyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridin-3-yl]pentanoate Traditional Name: 5-[6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]-3-pyridyl]valeric acid ethyl ester Formula: C25H29NO2S MolecularWeight: 407.56826

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCC1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C

Isomeric SMILES

CCOC(=O)CCCCC1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C

InChI

InChI=1S/C25H29NO2S/c1-4-28-24(27)8-6-5-7-20-10-13-21(26-18-20)12-9-19-11-14-23-22(17-19)25(2,3)15-16-29-23/h10-11,13-14,17-18H,4-8,15-16H2,1-3H3