3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide

C14H18ClN3O2S — CID 79278182

IUPAC3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1cnc2c(c1)nc(CCCl)n2C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18ClN3O2S/c1-10-7-12-14(16-8-10)18(13(17-12)4-5-15)11-3-2-6-21(19,20)9-11/h7-8,11H,2-6,9H2,1H3
InChIKeyDFKICNMALGDRRG-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.27
Rot. Bonds3

About 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide

3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 79278182) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID79278182
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1cnc2c(c1)nc(CCCl)n2C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H18ClN3O2S/c1-10-7-12-14(16-8-10)18(13(17-12)4-5-15)11-3-2-6-21(19,20)9-11/h7-8,11H,2-6,9H2,1H3
InChIKeyDFKICNMALGDRRG-UHFFFAOYSA-N
XLogP2.27
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 79278182) is 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is Cc1cnc2c(c1)nc(CCCl)n2C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is DFKICNMALGDRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10-7-12-14(16-8-10)18(13(17-12)4-5-15)11-3-2-6-21(19,20)9-11/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide has a molecular weight of 327.84 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 79278182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).