5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine

C13H9Cl2N3S — CID 103977563

IUPAC5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(CSc3ccccc3)nc2nc1Cl
InChIInChI=1S/C13H9Cl2N3S/c14-9-6-10-13(18-12(9)15)17-11(16-10)7-19-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
InChIKeyLROAGCINRIUEBE-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.56
Rot. Bonds3

About 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine

5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 103977563) has the molecular formula C13H9Cl2N3S and a molecular weight of 310.21 g/mol. Its IUPAC name is 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine
PubChem CID103977563
Molecular FormulaC13H9Cl2N3S
Molecular Weight310.21 g/mol
Exact Mass308.99
IUPAC Name5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(CSc3ccccc3)nc2nc1Cl
InChIInChI=1S/C13H9Cl2N3S/c14-9-6-10-13(18-12(9)15)17-11(16-10)7-19-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
InChIKeyLROAGCINRIUEBE-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridine
CID 103977363
5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
CID 79217109
5,6-dichloro-2-(methylsulfonylmethyl)-1H-imidazo[4,5-b]pyridine
CID 103977323
5,6-dichloro-2-[2-(furan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 113360932
5,6-dichloro-2-[(3,4-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine
CID 103977616
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
5,6-dichloro-2-(2,2,2-trifluoroethoxymethyl)-1H-imidazo[4,5-b]pyridine
CID 103208916
5,6-dichloro-2-(2-phenylcyclopropyl)-1H-imidazo[4,5-b]pyridine
CID 103977352
5,6-dichloro-2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 103977488
5,6-dichloro-2-(4-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridine
CID 103977550
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 155807744
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106478199

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine (CID 103977563) is 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine is Clc1cc2[nH]c(CSc3ccccc3)nc2nc1Cl.
What is the InChIKey of 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is LROAGCINRIUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3S/c14-9-6-10-13(18-12(9)15)17-11(16-10)7-19-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18).
What are the key properties of 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine?
5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 310.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(phenylsulfanylmethyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 103977563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).