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

C13H16ClN3O2S — CID 79294292

IUPAC4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCC(Cl)c1nc2cccnc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16ClN3O2S/c1-9(14)12-16-11-3-2-6-15-13(11)17(12)10-4-7-20(18,19)8-5-10/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyNWROFFYRAFBEGP-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.48
Rot. Bonds2

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

4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (PubChem CID 79294292) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
PubChem CID79294292
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
SMILESCC(Cl)c1nc2cccnc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16ClN3O2S/c1-9(14)12-16-11-3-2-6-15-13(11)17(12)10-4-7-20(18,19)8-5-10/h2-3,6,9-10H,4-5,7-8H2,1H3
InChIKeyNWROFFYRAFBEGP-UHFFFAOYSA-N
XLogP2.48
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.48
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

4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278162
2-(1-chloroethyl)-3-(3,5-dimethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294182
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
4-(2-ethylimidazo[4,5-b]pyridin-3-yl)thiane 1,1-dioxide
CID 117165614
2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine
CID 83028898
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
(1R)-1-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)-3-methylbutan-1-amine
CID 97055961
3-[2-(2-methylpropyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 117165589
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 79302589
4-[(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117161703
2-(1-chloroethyl)-3-(2-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294446
ethyl 2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)-3-methylbutanoate
CID 79481013

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide (CID 79294292) is 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is CC(Cl)c1nc2cccnc2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
The InChIKey is NWROFFYRAFBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9(14)12-16-11-3-2-6-15-13(11)17(12)10-4-7-20(18,19)8-5-10/h2-3,6,9-10H,4-5,7-8H2,1H3.
What are the key properties of 4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide?
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide has a molecular weight of 313.81 g/mol, XLogP of 2.48, 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)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 79294292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).