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

Systemtic Name: ethyl 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-1-benzothiopyran-6-yl]ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]nicotinic acid ethyl ester Formula: C29H27NO2S MolecularWeight: 453.59518

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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)OCC)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C29H27NO2S/c1-5-20-7-11-22(12-8-20)26-18-29(3,4)33-27-16-10-21(17-25(26)27)9-14-24-15-13-23(19-30-24)28(31)32-6-2/h7-8,10-13,15-19H,5-6H2,1-4H3