3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid

C13H18N2O5S — CID 117249700

IUPAC3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
SMILESO=C(O)c1nc(C2CCS(=O)(=O)CC2)n2c1C(O)CCC2
InChIInChI=1S/C13H18N2O5S/c16-9-2-1-5-15-11(9)10(13(17)18)14-12(15)8-3-6-21(19,20)7-4-8/h8-9,16H,1-7H2,(H,17,18)
InChIKeyNIGFCADITRMVME-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.70
Rot. Bonds2

About 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid

3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid (PubChem CID 117249700) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
PubChem CID117249700
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
SMILESO=C(O)c1nc(C2CCS(=O)(=O)CC2)n2c1C(O)CCC2
InChIInChI=1S/C13H18N2O5S/c16-9-2-1-5-15-11(9)10(13(17)18)14-12(15)8-3-6-21(19,20)7-4-8/h8-9,16H,1-7H2,(H,17,18)
InChIKeyNIGFCADITRMVME-UHFFFAOYSA-N
XLogP0.70
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid (CID 117249700) is 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid is O=C(O)c1nc(C2CCS(=O)(=O)CC2)n2c1C(O)CCC2.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid?
The InChIKey is NIGFCADITRMVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-9-2-1-5-15-11(9)10(13(17)18)14-12(15)8-3-6-21(19,20)7-4-8/h8-9,16H,1-7H2,(H,17,18).
What are the key properties of 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid?
3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-8-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid is sourced from PubChem (CID 117249700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).