methyl 4-[(3-butyl-1-ethylsulfanyl-isoquinolin-4-yl)methyl]benzoate

Systemtic Name: methyl 4-[(3-butyl-1-ethylsulfanyl-isoquinolin-4-yl)methyl]benzoate Openeye Name: methyl 4-[(3-butyl-1-ethylsulfanyl-4-isoquinolyl)methyl]benzoate CAS Name: 4-[[3-butyl-1-(ethylthio)-4-isoquinolinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate Traditional Name: 4-[[3-butyl-1-(ethylthio)-4-isoquinolyl]methyl]benzoic acid methyl ester Formula: C24H27NO2S MolecularWeight: 393.54168

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=CC=CC=C2C(=N1)SCC)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCCCC1=C(C2=CC=CC=C2C(=N1)SCC)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C24H27NO2S/c1-4-6-11-22-21(16-17-12-14-18(15-13-17)24(26)27-3)19-9-7-8-10-20(19)23(25-22)28-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3