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

Systemtic Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid Openeye Name: 2-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid CAS Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrimidinyl]pentanoic acid IUPAC Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoic acid Traditional Name: 2-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyrimidin-2-yl]valeric acid Formula: C22H24N2O2S MolecularWeight: 380.50316

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(C)C)C(=O)O

Isomeric SMILES

CCCC(C1=NC=C(C=N1)C#CC2=CC3=C(C=C2)SCCC3(C)C)C(=O)O

InChI

InChI=1S/C22H24N2O2S/c1-4-5-17(21(25)26)20-23-13-16(14-24-20)7-6-15-8-9-19-18(12-15)22(2,3)10-11-27-19/h8-9,12-14,17H,4-5,10-11H2,1-3H3,(H,25,26)