2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine

C13H18ClN3S — CID 114248539

IUPAC2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine
SMILESCCSCCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C13H18ClN3S/c1-3-18-8-4-7-17-12(9-14)16-11-6-5-10(2)15-13(11)17/h5-6H,3-4,7-9H2,1-2H3
InChIKeyCXGJCDGXDNLZGD-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.62
Rot. Bonds6

About 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine

2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 114248539) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine
PubChem CID114248539
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine
SMILESCCSCCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C13H18ClN3S/c1-3-18-8-4-7-17-12(9-14)16-11-6-5-10(2)15-13(11)17/h5-6H,3-4,7-9H2,1-2H3
InChIKeyCXGJCDGXDNLZGD-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
CID 81136215
3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 114248495
2-(chloromethyl)-3-hexyl-5-methylimidazo[4,5-b]pyridine
CID 81135625
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 81136219
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
2-(chloromethyl)-3-(3-cyclopentylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 106005326
2-(chloromethyl)-5-methyl-3-(2-pyrazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 81135677
2-(chloromethyl)-5-methyl-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
CID 81135418
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine (CID 114248539) is 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine is CCSCCCn1c(CCl)nc2ccc(C)nc21.
What is the InChIKey of 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine?
The InChIKey is CXGJCDGXDNLZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-18-8-4-7-17-12(9-14)16-11-6-5-10(2)15-13(11)17/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine?
2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 283.83 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 114248539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).