2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine

C14H13N3OS — CID 46275500

IUPAC2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine
SMILESc1ccc(OCCSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c1-2-5-11(6-3-1)18-9-10-19-14-16-12-7-4-8-15-13(12)17-14/h1-8H,9-10H2,(H,15,16,17)
InChIKeyXDXJTODAPNWLCR-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine

2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 46275500) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine
PubChem CID46275500
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine
SMILESc1ccc(OCCSc2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c1-2-5-11(6-3-1)18-9-10-19-14-16-12-7-4-8-15-13(12)17-14/h1-8H,9-10H2,(H,15,16,17)
InChIKeyXDXJTODAPNWLCR-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine (CID 46275500) is 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine is c1ccc(OCCSc2nc3ncccc3[nH]2)cc1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is XDXJTODAPNWLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-5-11(6-3-1)18-9-10-19-14-16-12-7-4-8-15-13(12)17-14/h1-8H,9-10H2,(H,15,16,17).
What are the key properties of 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine?
2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 271.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 46275500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).