4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoic acid Openeye Name: 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridyl)thiochromen-6-yl]ethynyl]benzoic acid CAS Name: 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridinyl)-1-benzothiopyran-6-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoic acid Traditional Name: 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridyl)thiochromen-6-yl]ethynyl]benzoic acid Formula: C26H21NO2S MolecularWeight: 411.51544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C

Isomeric SMILES

CC1=NC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C

InChI

InChI=1S/C26H21NO2S/c1-17-4-10-21(16-27-17)23-15-26(2,3)30-24-13-9-19(14-22(23)24)6-5-18-7-11-20(12-8-18)25(28)29/h4,7-16H,1-3H3,(H,28,29)