(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: (2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: (2-chloro-7-methylsulfanyl-3-quinolyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-chloro-7-(methylthio)-3-quinolinyl]methyl ester IUPAC Name: (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-chloro-7-(methylthio)-3-quinolyl]methyl ester Formula: C22H24ClNO3S MolecularWeight: 417.94886

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=NC(=C(C=C2C=C1)COC(=O)C34CC5CC(C3)CC(C5)(C4)O)Cl

Isomeric SMILES

CSC1=CC2=NC(=C(C=C2C=C1)COC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)Cl

InChI

InChI=1S/C22H24ClNO3S/c1-28-17-3-2-15-5-16(19(23)24-18(15)6-17)11-27-20(25)21-7-13-4-14(8-21)10-22(26,9-13)12-21/h2-3,5-6,13-14,26H,4,7-12H2,1H3/t13-,14+,21?,22?