[5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate

Systemtic Name: [5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Openeye Name: [5-[2-(4,4,7-triethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] butanoate CAS Name: butanoic acid [5-[2-(4,4,7-triethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl] ester IUPAC Name: [5-[2-(4,4,7-triethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Traditional Name: butyric acid [5-[2-(4,4,7-triethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] ester Formula: C25H30N2O2S MolecularWeight: 422.5829

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1=NC=C(C=N1)C#CC2=CC3=C(C=C2CC)SCCC3(CC)CC

Isomeric SMILES

CCCC(=O)OC1=NC=C(C=N1)C#CC2=CC3=C(C=C2CC)SCCC3(CC)CC

InChI

InChI=1S/C25H30N2O2S/c1-5-9-23(28)29-24-26-16-18(17-27-24)10-11-20-14-21-22(15-19(20)6-2)30-13-12-25(21,7-3)8-4/h14-17H,5-9,12-13H2,1-4H3