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

C12H13BrClN3O2S — CID 79301919

IUPAC3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCl)nc3cc(Br)cnc32)C1
InChIInChI=1S/C12H13BrClN3O2S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)9-2-1-3-20(18,19)7-9/h4,6,9H,1-3,5,7H2
InChIKeyBPVSMJLNGVTESF-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.68
Rot. Bonds2

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

3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 79301919) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID79301919
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCl)nc3cc(Br)cnc32)C1
InChIInChI=1S/C12H13BrClN3O2S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)9-2-1-3-20(18,19)7-9/h4,6,9H,1-3,5,7H2
InChIKeyBPVSMJLNGVTESF-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294395
6-bromo-2-(chloromethyl)-3-(4-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 79301958
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278182
6-bromo-2-(chloromethyl)-3-(3,4-dimethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79301852
6-bromo-2-(2-chloroethyl)-3-cyclobutylimidazo[4,5-b]pyridine
CID 79302688
6-bromo-2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79302252
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 79302589
6-bromo-2-(chloromethyl)-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 79302450
6-bromo-2-(chloromethyl)-3-(2,2-dimethylcyclopentyl)imidazo[4,5-b]pyridine
CID 79870400
6-bromo-2-(chloromethyl)-3-(2-methoxycyclopentyl)imidazo[4,5-b]pyridine
CID 79302547
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
6-bromo-2-(2-chloroethyl)-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548562

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 79301919) is 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is O=S1(=O)CCCC(n2c(CCl)nc3cc(Br)cnc32)C1.
What is the InChIKey of 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is BPVSMJLNGVTESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)9-2-1-3-20(18,19)7-9/h4,6,9H,1-3,5,7H2.
What are the key properties of 3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide has a molecular weight of 378.68 g/mol, XLogP of 2.68, 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-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 79301919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).