2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoic acid

Systemtic Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]ethanoic acid Openeye Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetic acid CAS Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]acetic acid IUPAC Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid Traditional Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrimidin-2-yl]acetic acid Formula: C21H22N2O2S MolecularWeight: 366.47658

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)O)C(CCS2)(C)C

Isomeric SMILES

CCC1=CC2=C(C=C1C#CC3=CN=C(N=C3)CC(=O)O)C(CCS2)(C)C

InChI

InChI=1S/C21H22N2O2S/c1-4-15-10-18-17(21(2,3)7-8-26-18)9-16(15)6-5-14-12-22-19(23-13-14)11-20(24)25/h9-10,12-13H,4,7-8,11H2,1-3H3,(H,24,25)