3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid

C14H16N2O4S — CID 117145133

IUPAC3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccn2c(CC3CCCCS3(=O)=O)ncc2c1
InChIInChI=1S/C14H16N2O4S/c17-14(18)10-4-5-16-11(7-10)9-15-13(16)8-12-3-1-2-6-21(12,19)20/h4-5,7,9,12H,1-3,6,8H2,(H,17,18)
InChIKeyIESAELTYJURQBN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.54
Rot. Bonds3

About 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid

3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid (PubChem CID 117145133) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
PubChem CID117145133
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccn2c(CC3CCCCS3(=O)=O)ncc2c1
InChIInChI=1S/C14H16N2O4S/c17-14(18)10-4-5-16-11(7-10)9-15-13(16)8-12-3-1-2-6-21(12,19)20/h4-5,7,9,12H,1-3,6,8H2,(H,17,18)
InChIKeyIESAELTYJURQBN-UHFFFAOYSA-N
XLogP1.54
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid (CID 117145133) is 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid is O=C(O)c1ccn2c(CC3CCCCS3(=O)=O)ncc2c1.
What is the InChIKey of 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The InChIKey is IESAELTYJURQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)10-4-5-16-11(7-10)9-15-13(16)8-12-3-1-2-6-21(12,19)20/h4-5,7,9,12H,1-3,6,8H2,(H,17,18).
What are the key properties of 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 117145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).