2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine

C14H18ClN3OS — CID 115323188

IUPAC2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCl)n(CC3(C)CCCS3)c2n1
InChIInChI=1S/C14H18ClN3OS/c1-14(6-3-7-20-14)9-18-11(8-15)16-10-4-5-12(19-2)17-13(10)18/h4-5H,3,6-9H2,1-2H3
InChIKeyFQNHLZGTNFTNTB-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.46
Rot. Bonds4

About 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine

2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 115323188) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID115323188
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCl)n(CC3(C)CCCS3)c2n1
InChIInChI=1S/C14H18ClN3OS/c1-14(6-3-7-20-14)9-18-11(8-15)16-10-4-5-12(19-2)17-13(10)18/h4-5H,3,6-9H2,1-2H3
InChIKeyFQNHLZGTNFTNTB-UHFFFAOYSA-N
XLogP3.46
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.46
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

2-(chloromethyl)-5-methoxy-3-[(1-methylcyclobutyl)methyl]imidazo[4,5-b]pyridine
CID 114109023
2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724759
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]acetamide
CID 115322521
2-(chloromethyl)-5-methoxy-3-(3-pyrrolidin-1-ylpropyl)imidazo[4,5-b]pyridine
CID 115323003
2-(chloromethyl)-5-methoxy-3-(2-pyrrolidin-1-ylpropyl)imidazo[4,5-b]pyridine
CID 115323195
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
2-(2-chloroethyl)-5-methoxy-3-(1-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 115322925
2-(chloromethyl)-5-methoxy-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 115322890
2-(2-chloroethyl)-5-methoxy-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115323175
2-(chloromethyl)-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]imidazo[4,5-b]pyridine
CID 115322937

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine (CID 115323188) is 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine is COc1ccc2nc(CCl)n(CC3(C)CCCS3)c2n1.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is FQNHLZGTNFTNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-14(6-3-7-20-14)9-18-11(8-15)16-10-4-5-12(19-2)17-13(10)18/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 311.84 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 115323188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).