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

Systemtic Name: [5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Openeye Name: [5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] butanoate CAS Name: butanoic acid [5-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl] ester IUPAC Name: [5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl] butanoate Traditional Name: butyric acid [5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl] ester Formula: C21H22N2O2S MolecularWeight: 366.47658

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O2S/c1-4-5-19(24)25-20-22-13-16(14-23-20)7-6-15-8-9-18-17(12-15)21(2,3)10-11-26-18/h8-9,12-14H,4-5,10-11H2,1-3H3