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

C14H20N2O4S — CID 117151908

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)C1CCCn2c1cnc2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O4S/c17-14(18)11-2-1-5-16-12(11)9-15-13(16)8-10-3-6-21(19,20)7-4-10/h9-11H,1-8H2,(H,17,18)
InChIKeySJUORRVHQGUWNB-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.21
Rot. Bonds3

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

3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid (PubChem CID 117151908) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid
PubChem CID117151908
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)C1CCCn2c1cnc2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H20N2O4S/c17-14(18)11-2-1-5-16-12(11)9-15-13(16)8-10-3-6-21(19,20)7-4-10/h9-11H,1-8H2,(H,17,18)
InChIKeySJUORRVHQGUWNB-UHFFFAOYSA-N
XLogP1.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid (CID 117151908) is 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid is O=C(O)C1CCCn2c1cnc2CC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid?
The InChIKey is SJUORRVHQGUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-14(18)11-2-1-5-16-12(11)9-15-13(16)8-10-3-6-21(19,20)7-4-10/h9-11H,1-8H2,(H,17,18).
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid?
3-[(1,1-dioxothian-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.21, 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-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117151908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).