3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide

C13H16ClN3O2S — CID 81135449

IUPAC3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
SMILESCc1ccc2nc(CCCl)n(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C13H16ClN3O2S/c1-9-2-3-11-13(15-9)17(12(16-11)4-6-14)10-5-7-20(18,19)8-10/h2-3,10H,4-8H2,1H3
InChIKeyGBRSKOHWJDVCCT-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.88
Rot. Bonds3

About 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide

3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide (PubChem CID 81135449) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
PubChem CID81135449
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
SMILESCc1ccc2nc(CCCl)n(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C13H16ClN3O2S/c1-9-2-3-11-13(15-9)17(12(16-11)4-6-14)10-5-7-20(18,19)8-10/h2-3,10H,4-8H2,1H3
InChIKeyGBRSKOHWJDVCCT-UHFFFAOYSA-N
XLogP1.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloroethyl)-3-cycloheptyl-5-methylimidazo[4,5-b]pyridine
CID 81135670
2-(2-chloroethyl)-5-methyl-3-(oxan-3-yl)imidazo[4,5-b]pyridine
CID 81135416
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278182
3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 81140787
2-(2-chloroethyl)-3-(2-methoxycyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81136396
3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide
CID 79297793
2-(2-chloroethyl)-3-(2,2-dimethylcyclopentyl)-5-methylimidazo[4,5-b]pyridine
CID 81135772
2-(chloromethyl)-3-(4-ethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81136095
2-(chloromethyl)-5-methyl-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548525
3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294395
2-(2-chloroethyl)-3-cycloheptyl-5-methoxyimidazo[4,5-b]pyridine
CID 115322701
3-(2-propylbenzimidazol-1-yl)thiolane 1,1-dioxide
CID 116626981

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide (CID 81135449) is 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide is Cc1ccc2nc(CCCl)n(C3CCS(=O)(=O)C3)c2n1.
What is the InChIKey of 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The InChIKey is GBRSKOHWJDVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-2-3-11-13(15-9)17(12(16-11)4-6-14)10-5-7-20(18,19)8-10/h2-3,10H,4-8H2,1H3.
What are the key properties of 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide has a molecular weight of 313.81 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 81135449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).