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

C14H18ClN3O2S — CID 79278162

IUPAC4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1cnc2c(c1)nc(C(C)Cl)n2C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-9-7-12-14(16-8-9)18(13(17-12)10(2)15)11-3-5-21(19,20)6-4-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyQTKDGCGWOITOBV-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.79
Rot. Bonds2

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

4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 79278162) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID79278162
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1cnc2c(c1)nc(C(C)Cl)n2C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-9-7-12-14(16-8-9)18(13(17-12)10(2)15)11-3-5-21(19,20)6-4-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyQTKDGCGWOITOBV-UHFFFAOYSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 79278162) is 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is Cc1cnc2c(c1)nc(C(C)Cl)n2C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is QTKDGCGWOITOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-9-7-12-14(16-8-9)18(13(17-12)10(2)15)11-3-5-21(19,20)6-4-11/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide has a molecular weight of 327.84 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 79278162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).