3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde

C13H14N2OS — CID 117138507

IUPAC3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2cnc(C3CCCSC3)n2c1
InChIInChI=1S/C13H14N2OS/c16-8-10-3-4-12-6-14-13(15(12)7-10)11-2-1-5-17-9-11/h3-4,6-8,11H,1-2,5,9H2
InChIKeyVLFLKAPSXRTEKJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.76
Rot. Bonds2

About 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde

3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde (PubChem CID 117138507) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde
PubChem CID117138507
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2cnc(C3CCCSC3)n2c1
InChIInChI=1S/C13H14N2OS/c16-8-10-3-4-12-6-14-13(15(12)7-10)11-2-1-5-17-9-11/h3-4,6-8,11H,1-2,5,9H2
InChIKeyVLFLKAPSXRTEKJ-UHFFFAOYSA-N
XLogP2.76
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The IUPAC name of 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde (CID 117138507) is 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The canonical SMILES for 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde is O=Cc1ccc2cnc(C3CCCSC3)n2c1.
What is the InChIKey of 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The InChIKey is VLFLKAPSXRTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-8-10-3-4-12-6-14-13(15(12)7-10)11-2-1-5-17-9-11/h3-4,6-8,11H,1-2,5,9H2.
What are the key properties of 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde?
3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde has a molecular weight of 246.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-yl)imidazo[1,5-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 117138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).