ethyl 4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoate

Systemtic Name: ethyl 4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoate Openeye Name: ethyl 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridyl)thiochromen-6-yl]ethynyl]benzoate CAS Name: 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridinyl)-1-benzothiopyran-6-yl]ethynyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-[2,2-dimethyl-4-(6-methylpyridin-3-yl)thiochromen-6-yl]ethynyl]benzoate Traditional Name: 4-[2-[2,2-dimethyl-4-(6-methyl-3-pyridyl)thiochromen-6-yl]ethynyl]benzoic acid ethyl ester Formula: C28H25NO2S MolecularWeight: 439.5686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3C4=CN=C(C=C4)C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3C4=CN=C(C=C4)C)(C)C

InChI

InChI=1S/C28H25NO2S/c1-5-31-27(30)22-13-9-20(10-14-22)7-8-21-11-15-26-24(16-21)25(17-28(3,4)32-26)23-12-6-19(2)29-18-23/h6,9-18H,5H2,1-4H3