N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide

C24H28N2O2S — CID 68759886

IUPACN-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2nc(Oc3ccc(SC(C)C)c(C)c3C)ccc2c1
InChIInChI=1S/C24H28N2O2S/c1-15(2)29-23-10-9-22(16(3)17(23)4)28-24-11-7-20-14-19(6-8-21(20)26-24)12-13-25-18(5)27/h6-11,14-15H,12-13H2,1-5H3,(H,25,27)
InChIKeyJYPMJDQNAHLLFT-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.82
Rot. Bonds7

About N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide

N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide (PubChem CID 68759886) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide
PubChem CID68759886
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC NameN-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2nc(Oc3ccc(SC(C)C)c(C)c3C)ccc2c1
InChIInChI=1S/C24H28N2O2S/c1-15(2)29-23-10-9-22(16(3)17(23)4)28-24-11-7-20-14-19(6-8-21(20)26-24)12-13-25-18(5)27/h6-11,14-15H,12-13H2,1-5H3,(H,25,27)
InChIKeyJYPMJDQNAHLLFT-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide (CID 68759886) is N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide is CC(=O)NCCc1ccc2nc(Oc3ccc(SC(C)C)c(C)c3C)ccc2c1.
What is the InChIKey of N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide?
The InChIKey is JYPMJDQNAHLLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-15(2)29-23-10-9-22(16(3)17(23)4)28-24-11-7-20-14-19(6-8-21(20)26-24)12-13-25-18(5)27/h6-11,14-15H,12-13H2,1-5H3,(H,25,27).
What are the key properties of N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide?
N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide has a molecular weight of 408.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,3-dimethyl-4-propan-2-ylsulfanylphenoxy)quinolin-6-yl]ethyl]acetamide is sourced from PubChem (CID 68759886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).