3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde

C13H14N2O3S — CID 117145951

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
SMILESO=Cc1cccn2c(CC3CCS(=O)(=O)C3)ncc12
InChIInChI=1S/C13H14N2O3S/c16-8-11-2-1-4-15-12(11)7-14-13(15)6-10-3-5-19(17,18)9-10/h1-2,4,7-8,10H,3,5-6,9H2
InChIKeyKYHNBQKTWIBPOC-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.12
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde

3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde (PubChem CID 117145951) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
PubChem CID117145951
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
SMILESO=Cc1cccn2c(CC3CCS(=O)(=O)C3)ncc12
InChIInChI=1S/C13H14N2O3S/c16-8-11-2-1-4-15-12(11)7-14-13(15)6-10-3-5-19(17,18)9-10/h1-2,4,7-8,10H,3,5-6,9H2
InChIKeyKYHNBQKTWIBPOC-UHFFFAOYSA-N
XLogP1.12
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(8-methylimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117146320
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridin-8-amine
CID 117146321
[3-[(1,1-dioxothian-4-yl)methyl]imidazo[1,5-a]pyridin-8-yl]methanamine
CID 117145693
3-[(1,1-dioxothian-3-yl)methyl]imidazo[1,5-a]pyridin-7-ol
CID 117144291
3-piperidin-4-ylimidazo[1,5-a]pyridine-8-carbaldehyde
CID 117145941
3-(1-ethylpiperidin-4-yl)imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117145945
8-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]imidazo[1,5-a]pyridine
CID 117146338
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117146384
3-(1-ethylpiperidin-2-yl)imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117146015
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]methanol
CID 117149495
2-[2-[(1,1-dioxothiolan-3-yl)methyl]imidazol-1-yl]acetonitrile
CID 82561656

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde (CID 117145951) is 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde is O=Cc1cccn2c(CC3CCS(=O)(=O)C3)ncc12.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde?
The InChIKey is KYHNBQKTWIBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-8-11-2-1-4-15-12(11)7-14-13(15)6-10-3-5-19(17,18)9-10/h1-2,4,7-8,10H,3,5-6,9H2.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde?
3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde has a molecular weight of 278.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde is sourced from PubChem (CID 117145951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).