6-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid

Systemtic Name: 6-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid Openeye Name: 6-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid CAS Name: 6-[2-[2,2-dimethyl-4-(4-methylphenyl)-1-benzothiopyran-6-yl]ethynyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid Traditional Name: 6-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]nicotinic acid Formula: C26H21NO2S MolecularWeight: 411.51544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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