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

Systemtic Name: 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoate Openeye Name: 2-[5-[2-(4,4-diethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetate CAS Name: 2-[5-[2-(4,4-diethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]acetate IUPAC Name: 2-[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate Traditional Name: 2-[5-[2-(4,4-diethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetate Formula: C21H21N2O2S- MolecularWeight: 365.46864

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCSC2=C1C=C(C=C2)C#CC3=CN=C(N=C3)CC(=O)[O-])CC

Isomeric SMILES

CCC1(CCSC2=C1C=C(C=C2)C#CC3=CN=C(N=C3)CC(=O)[O-])CC

InChI

InChI=1S/C21H22N2O2S/c1-3-21(4-2)9-10-26-18-8-7-15(11-17(18)21)5-6-16-13-22-19(23-14-16)12-20(24)25/h7-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,24,25)/p-1