dimethylcarbamoyl 2-[[3-[(7-chloranylquinolin-2-yl)methoxy]phenyl]-methylsulfanyl-methyl]sulfanylethanoate hydrate

Systemtic Name: dimethylcarbamoyl 2-[[3-[(7-chloranylquinolin-2-yl)methoxy]phenyl]-methylsulfanyl-methyl]sulfanylethanoate hydrate Openeye Name: dimethylcarbamoyl 2-[[3-[(7-chloro-2-quinolyl)methoxy]phenyl]-methylsulfanyl-methyl]sulfanylacetate hydrate CAS Name: 2-[[[3-[(7-chloro-2-quinolinyl)methoxy]phenyl]-(methylthio)methyl]thio]acetic acid [dimethylamino(oxo)methyl] ester hydrate IUPAC Name: dimethylcarbamoyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-methylsulfanylmethyl]sulfanylacetate hydrate Traditional Name: 2-[[[3-[(7-chloro-2-quinolyl)methoxy]phenyl]-(methylthio)methyl]thio]acetic acid dimethylcarbamoyl ester hydrate Formula: C23H25ClN2O5S2 MolecularWeight: 509.038

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)OC(=O)CSC(C1=CC(=CC=C1)OCC2=NC3=C(C=CC(=C3)Cl)C=C2)SC.O

Isomeric SMILES

CN(C)C(=O)OC(=O)CSC(C1=CC(=CC=C1)OCC2=NC3=C(C=CC(=C3)Cl)C=C2)SC.O

InChI

InChI=1S/C23H23ClN2O4S2.H2O/c1-26(2)23(28)30-21(27)14-32-22(31-3)16-5-4-6-19(11-16)29-13-18-10-8-15-7-9-17(24)12-20(15)25-18;/h4-12,22H,13-14H2,1-3H3;1H2