3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde

C13H14N2O3S — CID 117141043

IUPAC3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2cnc(C3CCCCS3(=O)=O)n12
InChIInChI=1S/C13H14N2O3S/c16-9-11-5-3-4-10-8-14-13(15(10)11)12-6-1-2-7-19(12,17)18/h3-5,8-9,12H,1-2,6-7H2
InChIKeyCUHZPIDDMPWSGA-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.79
Rot. Bonds2

About 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde

3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde (PubChem CID 117141043) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde
PubChem CID117141043
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2cnc(C3CCCCS3(=O)=O)n12
InChIInChI=1S/C13H14N2O3S/c16-9-11-5-3-4-10-8-14-13(15(10)11)12-6-1-2-7-19(12,17)18/h3-5,8-9,12H,1-2,6-7H2
InChIKeyCUHZPIDDMPWSGA-UHFFFAOYSA-N
XLogP1.79
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde?
The IUPAC name of 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde (CID 117141043) is 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde?
The canonical SMILES for 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde is O=Cc1cccc2cnc(C3CCCCS3(=O)=O)n12.
What is the InChIKey of 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde?
The InChIKey is CUHZPIDDMPWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-9-11-5-3-4-10-8-14-13(15(10)11)12-6-1-2-7-19(12,17)18/h3-5,8-9,12H,1-2,6-7H2.
What are the key properties of 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde?
3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde has a molecular weight of 278.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-5-carbaldehyde is sourced from PubChem (CID 117141043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).