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

Systemtic Name: ethyl 5-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate Openeye Name: ethyl 5-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]pentanoate CAS Name: 5-[5-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]pentanoic acid ethyl ester IUPAC Name: ethyl 5-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate Traditional Name: 5-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]valeric acid ethyl ester Formula: C24H28N2O2S MolecularWeight: 408.55632

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCC1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(C)C

Isomeric SMILES

CCOC(=O)CCCCC1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(C)C

InChI

InChI=1S/C24H28N2O2S/c1-4-28-23(27)8-6-5-7-22-25-16-19(17-26-22)10-9-18-11-12-21-20(15-18)24(2,3)13-14-29-21/h11-12,15-17H,4-8,13-14H2,1-3H3