5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione

C13H15N3O2S — CID 115322027

IUPAC5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(C3CC4CCC3O4)c2n1
InChIInChI=1S/C13H15N3O2S/c1-17-11-5-3-8-12(15-11)16(13(19)14-8)9-6-7-2-4-10(9)18-7/h3,5,7,9-10H,2,4,6H2,1H3,(H,14,19)
InChIKeyGHEDQWKCWHAACN-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.59
Rot. Bonds2

About 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione

5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115322027) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115322027
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(C3CC4CCC3O4)c2n1
InChIInChI=1S/C13H15N3O2S/c1-17-11-5-3-8-12(15-11)16(13(19)14-8)9-6-7-2-4-10(9)18-7/h3,5,7,9-10H,2,4,6H2,1H3,(H,14,19)
InChIKeyGHEDQWKCWHAACN-UHFFFAOYSA-N
XLogP2.59
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115322027) is 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(C3CC4CCC3O4)c2n1.
What is the InChIKey of 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is GHEDQWKCWHAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-17-11-5-3-8-12(15-11)16(13(19)14-8)9-6-7-2-4-10(9)18-7/h3,5,7,9-10H,2,4,6H2,1H3,(H,14,19).
What are the key properties of 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 277.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115322027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).