3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid

C13H18N2O4S — CID 117147829

About 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid (PubChem CID 117147829) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
• PubChem CID: 117147829
• Molecular Formula: C13H18N2O4S
• Molecular Weight: 298.36 g/mol
• Exact Mass: 298.10
• IUPAC Name: 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
• SMILES: O=C(O)C1CCc2cnc(CC3CCS(=O)(=O)C3)n2C1
• InChI: InChI=1S/C13H18N2O4S/c16-13(17)10-1-2-11-6-14-12(15(11)7-10)5-9-3-4-20(18,19)8-9/h6,9-10H,1-5,7-8H2,(H,16,17)
• InChIKey: OEAVKHGKWVJPRI-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.36
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid?

The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid (CID 117147829) is 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid?

The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2cnc(CC3CCS(=O)(=O)C3)n2C1.

What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid?

The InChIKey is OEAVKHGKWVJPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)10-1-2-11-6-14-12(15(11)7-10)5-9-3-4-20(18,19)8-9/h6,9-10H,1-5,7-8H2,(H,16,17).

What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid?

3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117147829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).