imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane

C18H18N2O3S — CID 166561868

IUPACimino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C18H18N2O3S/c1-22-14-6-7-16-17(11-14)20-9-8-18(16)23-12-13-4-3-5-15(10-13)24(2,19)21/h3-11,19H,12H2,1-2H3
InChIKeyXKAGOKGWHJAWLR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.86
Rot. Bonds5

About imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane

imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane (PubChem CID 166561868) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
PubChem CID166561868
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameimino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(COc2ccnc3cc(OC)ccc23)c1
InChIInChI=1S/C18H18N2O3S/c1-22-14-6-7-16-17(11-14)20-9-8-18(16)23-12-13-4-3-5-15(10-13)24(2,19)21/h3-11,19H,12H2,1-2H3
InChIKeyXKAGOKGWHJAWLR-UHFFFAOYSA-N
XLogP3.86
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane (CID 166561868) is imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(COc2ccnc3cc(OC)ccc23)c1.
What is the InChIKey of imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
The InChIKey is XKAGOKGWHJAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-14-6-7-16-17(11-14)20-9-8-18(16)23-12-13-4-3-5-15(10-13)24(2,19)21/h3-11,19H,12H2,1-2H3.
What are the key properties of imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane?
imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane has a molecular weight of 342.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166561868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).