ethyl 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoate

Systemtic Name: ethyl 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoate Openeye Name: ethyl 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoate CAS Name: 4-[2-[2-(heptylthio)-4,4-dimethyl-3H-quinolin-6-yl]ethynyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[2-(2-heptylsulfanyl-4,4-dimethyl-3H-quinolin-6-yl)ethynyl]benzoate Traditional Name: 4-[2-[2-(heptylthio)-4,4-dimethyl-3H-quinolin-6-yl]ethynyl]benzoic acid ethyl ester Formula: C29H35NO2S MolecularWeight: 461.6587

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)OCC)C(C1)(C)C

Isomeric SMILES

CCCCCCCSC1=NC2=C(C=C(C=C2)C#CC3=CC=C(C=C3)C(=O)OCC)C(C1)(C)C

InChI

InChI=1S/C29H35NO2S/c1-5-7-8-9-10-19-33-27-21-29(3,4)25-20-23(15-18-26(25)30-27)12-11-22-13-16-24(17-14-22)28(31)32-6-2/h13-18,20H,5-10,19,21H2,1-4H3