3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid

C13H14N2O4S — CID 117142556

IUPAC3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2cnc(C3CCCS(=O)(=O)C3)n12
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-5-1-4-10-7-14-12(15(10)11)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyYKXBAPHALFAVRF-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.32
Rot. Bonds2

About 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid

3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 117142556) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid
PubChem CID117142556
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2cnc(C3CCCS(=O)(=O)C3)n12
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-5-1-4-10-7-14-12(15(10)11)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyYKXBAPHALFAVRF-UHFFFAOYSA-N
XLogP1.32
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid (CID 117142556) is 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid is O=C(O)c1cccc2cnc(C3CCCS(=O)(=O)C3)n12.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is YKXBAPHALFAVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)11-5-1-4-10-7-14-12(15(10)11)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17).
What are the key properties of 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid?
3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117142556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).