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

C12H14ClN3O2S — CID 79294395

IUPAC3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCl)nc3cccnc32)C1
InChIInChI=1S/C12H14ClN3O2S/c13-7-11-15-10-4-1-5-14-12(10)16(11)9-3-2-6-19(17,18)8-9/h1,4-5,9H,2-3,6-8H2
InChIKeyQBCSAWGETAKJDG-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.92
Rot. Bonds2

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

3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 79294395) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID79294395
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCl)nc3cccnc32)C1
InChIInChI=1S/C12H14ClN3O2S/c13-7-11-15-10-4-1-5-14-12(10)16(11)9-3-2-6-19(17,18)8-9/h1,4-5,9H,2-3,6-8H2
InChIKeyQBCSAWGETAKJDG-UHFFFAOYSA-N
XLogP1.92
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.92
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-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 117165589
3-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79301919
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide
CID 113480268
2-(chloromethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294728
4-(2-ethylimidazo[4,5-b]pyridin-3-yl)thiane 1,1-dioxide
CID 117165614
2-(chloromethyl)-3-(1,1-dioxothiolan-3-yl)quinazolin-4-one
CID 61064926
4-[(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117161703
3-[(3R)-1-benzylpiperidin-3-yl]-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 97166664
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278182
3-(triazolo[4,5-b]pyridin-3-yl)thiane 1,1-dioxide
CID 117159303
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 79294395) is 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is O=S1(=O)CCCC(n2c(CCl)nc3cccnc32)C1.
What is the InChIKey of 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is QBCSAWGETAKJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-7-11-15-10-4-1-5-14-12(10)16(11)9-3-2-6-19(17,18)8-9/h1,4-5,9H,2-3,6-8H2.
What are the key properties of 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide has a molecular weight of 299.78 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 79294395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).