2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine

C13H18ClN3O3S — CID 115322892

IUPAC2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(C(C)Cl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O3S/c1-9(14)12-15-10-5-6-11(20-2)16-13(10)17(12)7-4-8-21(3,18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRTUSPZLSEYCGIK-UHFFFAOYSA-N
MW331.83 g/mol
LogP2.17
Rot. Bonds6

About 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (PubChem CID 115322892) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
PubChem CID115322892
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(C(C)Cl)n(CCCS(C)(=O)=O)c2n1
InChIInChI=1S/C13H18ClN3O3S/c1-9(14)12-15-10-5-6-11(20-2)16-13(10)17(12)7-4-8-21(3,18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRTUSPZLSEYCGIK-UHFFFAOYSA-N
XLogP2.17
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylpropan-1-amine
CID 115322579
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432070
N-[2-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylcyclopropanamine
CID 115322999
2-(1-chloroethyl)-5-methoxy-3-(3-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 115322941
5-[2-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-1,2,4-oxadiazole
CID 106407211
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-2,2-dimethylpropanamide
CID 106278723
2-(1-chloroethyl)-5-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine
CID 115322528
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 81136308
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine (CID 115322892) is 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is COc1ccc2nc(C(C)Cl)n(CCCS(C)(=O)=O)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is RTUSPZLSEYCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-9(14)12-15-10-5-6-11(20-2)16-13(10)17(12)7-4-8-21(3,18)19/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 331.83 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 115322892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).