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

C18H17BrN2O3S — CID 157040867

IUPAC[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccnc3cc(OC)ccc23)c(Br)c1
InChIInChI=1S/C18H17BrN2O3S/c1-23-13-4-6-15-17(9-13)21-8-7-18(15)24-11-12-3-5-14(10-16(12)19)25(2,20)22/h3-10,20H,11H2,1-2H3
InChIKeyVCFJVJGWTDFIPD-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.62
Rot. Bonds5

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

[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 157040867) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID157040867
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccnc3cc(OC)ccc23)c(Br)c1
InChIInChI=1S/C18H17BrN2O3S/c1-23-13-4-6-15-17(9-13)21-8-7-18(15)24-11-12-3-5-14(10-16(12)19)25(2,20)22/h3-10,20H,11H2,1-2H3
InChIKeyVCFJVJGWTDFIPD-UHFFFAOYSA-N
XLogP4.62
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
CID 166561868
imino-[6-(7-methoxyquinolin-4-yl)oxy-3-pyridinyl]-methyl-oxo-λ6-sulfane
CID 166562049
[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
CID 166561904
4,7-dimethoxyquinoline
CID 20743716
[4-(7-methoxyquinolin-4-yl)oxy-2-methylphenyl]methanesulfonamide
CID 157102986
7-methoxy-4-[(4-methylsulfinylphenyl)methoxy]quinoline
CID 157040683
(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 166845109
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
7-methoxy-4-[(4-methylsulfanylfuran-2-yl)methoxy]quinoline
CID 157041157
4-[(2-bromo-5-methoxyphenyl)methoxy]benzenesulfonyl chloride
CID 65324002
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
CID 166845340

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 157040867) is [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(COc2ccnc3cc(OC)ccc23)c(Br)c1.
What is the InChIKey of [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is VCFJVJGWTDFIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-23-13-4-6-15-17(9-13)21-8-7-18(15)24-11-12-3-5-14(10-16(12)19)25(2,20)22/h3-10,20H,11H2,1-2H3.
What are the key properties of [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 421.32 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 157040867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).