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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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