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

C14H18ClN3O2S — CID 81140787

IUPAC3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1ccc2nc(C(C)Cl)n(C3CCCS(=O)(=O)C3)c2n1
InChIInChI=1S/C14H18ClN3O2S/c1-9-5-6-12-14(16-9)18(13(17-12)10(2)15)11-4-3-7-21(19,20)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyYOOGTVUDFYHXLR-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.79
Rot. Bonds2

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

3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 81140787) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID81140787
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCc1ccc2nc(C(C)Cl)n(C3CCCS(=O)(=O)C3)c2n1
InChIInChI=1S/C14H18ClN3O2S/c1-9-5-6-12-14(16-9)18(13(17-12)10(2)15)11-4-3-7-21(19,20)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyYOOGTVUDFYHXLR-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'}

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Related Compounds

2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81141461
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 79302589
2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 81136444
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide
CID 104838169
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294292
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278162
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294395
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
2-(1-chloroethyl)-5-methyl-3-piperidin-1-ylimidazo[4,5-b]pyridine
CID 83017886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 81140787) is 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is Cc1ccc2nc(C(C)Cl)n(C3CCCS(=O)(=O)C3)c2n1.
What is the InChIKey of 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is YOOGTVUDFYHXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-9-5-6-12-14(16-9)18(13(17-12)10(2)15)11-4-3-7-21(19,20)8-11/h5-6,10-11H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
3-[2-(1-chloroethyl)-5-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 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 81140787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).