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

Systemtic Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid Openeye Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid CAS Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-1-benzothiopyran-6-yl]ethynyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]pyridine-3-carboxylic acid Traditional Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]nicotinic acid Formula: C27H23NO2S MolecularWeight: 425.54202

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=NC=C(C=C4)C(=O)O)(C)C

Isomeric SMILES

CCC1=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/C27H23NO2S/c1-4-18-5-9-20(10-6-18)24-16-27(2,3)31-25-14-8-19(15-23(24)25)7-12-22-13-11-21(17-28-22)26(29)30/h5-6,8-11,13-17H,4H2,1-3H3,(H,29,30)