4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline

C20H20ClNO3S — CID 167284416

IUPAC4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline
SMILESCOc1cc2ncc(CCOc3ccc(SC)cc3)c(Cl)c2cc1OC
InChIInChI=1S/C20H20ClNO3S/c1-23-18-10-16-17(11-19(18)24-2)22-12-13(20(16)21)8-9-25-14-4-6-15(26-3)7-5-14/h4-7,10-12H,8-9H2,1-3H3
InChIKeyXEMCBQJLWURLLX-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.25
Rot. Bonds7

About 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline

4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline (PubChem CID 167284416) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline.

Molecular Properties

Compound Name4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline
PubChem CID167284416
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline
SMILESCOc1cc2ncc(CCOc3ccc(SC)cc3)c(Cl)c2cc1OC
InChIInChI=1S/C20H20ClNO3S/c1-23-18-10-16-17(11-19(18)24-2)22-12-13(20(16)21)8-9-25-14-4-6-15(26-3)7-5-14/h4-7,10-12H,8-9H2,1-3H3
InChIKeyXEMCBQJLWURLLX-UHFFFAOYSA-N
XLogP5.25
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline?
The IUPAC name of 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline (CID 167284416) is 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline.
What is the SMILES notation for 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline?
The canonical SMILES for 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline is COc1cc2ncc(CCOc3ccc(SC)cc3)c(Cl)c2cc1OC.
What is the InChIKey of 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline?
The InChIKey is XEMCBQJLWURLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-23-18-10-16-17(11-19(18)24-2)22-12-13(20(16)21)8-9-25-14-4-6-15(26-3)7-5-14/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline?
4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline has a molecular weight of 389.90 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethoxy-3-[2-(4-methylsulfanylphenoxy)ethyl]quinoline is sourced from PubChem (CID 167284416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).