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

Systemtic Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]ethanoic acid Openeye Name: 2-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridazin-3-yl]acetic acid CAS Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]-3-pyridazinyl]acetic acid IUPAC Name: 2-[5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid Traditional Name: 2-[5-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]pyridazin-3-yl]acetic acid Formula: C19H18N2O2S MolecularWeight: 338.42342

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=C(C=C2)C#CC3=CC(=NN=C3)CC(=O)O)C

Isomeric SMILES

CC1(CCSC2=C1C=C(C=C2)C#CC3=CC(=NN=C3)CC(=O)O)C

InChI

InChI=1S/C19H18N2O2S/c1-19(2)7-8-24-17-6-5-13(10-16(17)19)3-4-14-9-15(11-18(22)23)21-20-12-14/h5-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)