3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide

C12H13BrClN3O2S — CID 79302589

IUPAC3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClN3O2S/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-20(18,19)6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyXGKVCFJCBFDFJP-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.85
Rot. Bonds2

About 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide

3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide (PubChem CID 79302589) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
PubChem CID79302589
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nc2cc(Br)cnc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClN3O2S/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-20(18,19)6-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyXGKVCFJCBFDFJP-UHFFFAOYSA-N
XLogP2.85
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(1-chloroethyl)-3-cycloheptylimidazo[4,5-b]pyridine
CID 79302816
6-bromo-2-(1-chloroethyl)-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548514
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278162
6-bromo-2-(1-chloroethyl)-3-(oxolan-3-yl)imidazo[4,5-b]pyridine
CID 80713098
6-bromo-2-(1-chloroethyl)-3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79280245
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259196
3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79301919
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 81140787
6-bromo-2-(1-chloroethyl)-3-(2-ethylcyclopropyl)imidazo[4,5-b]pyridine
CID 114109176
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294292
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-2,6-dione
CID 79279739

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide (CID 79302589) is 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide is CC(Cl)c1nc2cc(Br)cnc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
The InChIKey is XGKVCFJCBFDFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c1-7(14)11-16-10-4-8(13)5-15-12(10)17(11)9-2-3-20(18,19)6-9/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide?
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide has a molecular weight of 378.68 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79302589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).