3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid

C14H16N2O4S — CID 117251120

IUPAC3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid
SMILESCc1ccc2c(C(=O)O)nc(C3CCS(=O)(=O)CC3)n2c1
InChIInChI=1S/C14H16N2O4S/c1-9-2-3-11-12(14(17)18)15-13(16(11)8-9)10-4-6-21(19,20)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,17,18)
InChIKeyDZXREOHSJWCBKX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.63
Rot. Bonds2

About 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid

3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid (PubChem CID 117251120) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid
PubChem CID117251120
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid
SMILESCc1ccc2c(C(=O)O)nc(C3CCS(=O)(=O)CC3)n2c1
InChIInChI=1S/C14H16N2O4S/c1-9-2-3-11-12(14(17)18)15-13(16(11)8-9)10-4-6-21(19,20)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,17,18)
InChIKeyDZXREOHSJWCBKX-UHFFFAOYSA-N
XLogP1.63
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.63
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-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid (CID 117251120) is 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid is Cc1ccc2c(C(=O)O)nc(C3CCS(=O)(=O)CC3)n2c1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid?
The InChIKey is DZXREOHSJWCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-2-3-11-12(14(17)18)15-13(16(11)8-9)10-4-6-21(19,20)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid?
3-(1,1-dioxothian-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.63, 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-4-yl)-6-methylimidazo[1,5-a]pyridine-1-carboxylic acid is sourced from PubChem (CID 117251120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).