6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine

C12H13BrClN3S — CID 80585928

IUPAC6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESClCc1nc2cc(Br)cnc2n1CC1CCCS1
InChIInChI=1S/C12H13BrClN3S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)7-9-2-1-3-18-9/h4,6,9H,1-3,5,7H2
InChIKeyMOYPMAYZYFWZSC-UHFFFAOYSA-N
MW346.68 g/mol
LogP3.83
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine

6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 80585928) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID80585928
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESClCc1nc2cc(Br)cnc2n1CC1CCCS1
InChIInChI=1S/C12H13BrClN3S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)7-9-2-1-3-18-9/h4,6,9H,1-3,5,7H2
InChIKeyMOYPMAYZYFWZSC-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 80585975
6-bromo-2-(2-chloroethyl)-3-(thian-2-ylmethyl)imidazo[4,5-b]pyridine
CID 80612195
6-bromo-2-(chloromethyl)-3-(2-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 104763494
6-bromo-2-(chloromethyl)-3-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridine
CID 113327887
5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585864
6-bromo-2-(chloromethyl)-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridine
CID 79302090
6-bromo-2-(chloromethyl)-3-[(1-ethylcyclopropyl)methyl]imidazo[4,5-b]pyridine
CID 114101198
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
6-bromo-2-(chloromethyl)-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 79302450
2-(chloromethyl)-3-(cyclopropylmethyl)-6-methylimidazo[4,5-b]pyridine
CID 79301845
6-bromo-2-(chloromethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79302700
3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79301919

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine (CID 80585928) is 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine is ClCc1nc2cc(Br)cnc2n1CC1CCCS1.
What is the InChIKey of 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is MOYPMAYZYFWZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c13-8-4-10-12(15-6-8)17(11(5-14)16-10)7-9-2-1-3-18-9/h4,6,9H,1-3,5,7H2.
What are the key properties of 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 346.68 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 80585928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).