[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate

Systemtic Name: [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Openeye Name: [5-[2-(4,4-diethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] butanoate CAS Name: butanoic acid [5-[2-(4,4-diethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl] ester IUPAC Name: [5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Traditional Name: butyric acid [5-[2-(4,4-diethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] ester Formula: C23H26N2O2S MolecularWeight: 394.52974

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(CC)CC

Isomeric SMILES

CCCC(=O)OC1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(CC)CC

InChI

InChI=1S/C23H26N2O2S/c1-4-7-21(26)27-22-24-15-18(16-25-22)9-8-17-10-11-20-19(14-17)23(5-2,6-3)12-13-28-20/h10-11,14-16H,4-7,12-13H2,1-3H3