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

Systemtic Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]ethanoic acid Openeye Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-2-yl]acetic acid CAS Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-2-pyrazinyl]acetic acid IUPAC Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid Traditional Name: 2-[5-[2-(7-ethyl-4,4-dimethyl-thiochroman-6-yl)ethynyl]pyrazin-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(C=N3)CC(=O)O)C(CCS2)(C)C

Isomeric SMILES

CCC1=CC2=C(C=C1C#CC3=CN=C(C=N3)CC(=O)O)C(CCS2)(C)C

InChI

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