3-[[2-(1-benzofuran-2-yl)-4-butylsulfanyl-quinolin-3-yl]methylsulfanyl]propanoic acid

Systemtic Name: 3-[[2-(1-benzofuran-2-yl)-4-butylsulfanyl-quinolin-3-yl]methylsulfanyl]propanoic acid Openeye Name: 3-[[2-(benzofuran-2-yl)-4-butylsulfanyl-3-quinolyl]methylsulfanyl]propanoic acid CAS Name: 3-[[2-(2-benzofuranyl)-4-(butylthio)-3-quinolinyl]methylthio]propanoic acid IUPAC Name: 3-[[2-(1-benzofuran-2-yl)-4-butylsulfanylquinolin-3-yl]methylsulfanyl]propanoic acid Traditional Name: 3-[[2-(benzofuran-2-yl)-4-(butylthio)-3-quinolyl]methylthio]propionic acid Formula: C25H25NO3S2 MolecularWeight: 451.6009

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=C(C(=NC2=CC=CC=C21)C3=CC4=CC=CC=C4O3)CSCCC(=O)O

Isomeric SMILES

CCCCSC1=C(C(=NC2=CC=CC=C21)C3=CC4=CC=CC=C4O3)CSCCC(=O)O

InChI

InChI=1S/C25H25NO3S2/c1-2-3-13-31-25-18-9-5-6-10-20(18)26-24(19(25)16-30-14-12-23(27)28)22-15-17-8-4-7-11-21(17)29-22/h4-11,15H,2-3,12-14,16H2,1H3,(H,27,28)