2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid

C13H18N2O4S — CID 117153323

IUPAC2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCCCS3(=O)=O)cn2C1
InChIInChI=1S/C13H18N2O4S/c16-13(17)9-4-5-12-14-10(8-15(12)7-9)11-3-1-2-6-20(11,18)19/h8-9,11H,1-7H2,(H,16,17)
InChIKeyLFWDFLOFRPHMJO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.17
Rot. Bonds2

About 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid

2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 117153323) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID117153323
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCCCS3(=O)=O)cn2C1
InChIInChI=1S/C13H18N2O4S/c16-13(17)9-4-5-12-14-10(8-15(12)7-9)11-3-1-2-6-20(11,18)19/h8-9,11H,1-7H2,(H,16,17)
InChIKeyLFWDFLOFRPHMJO-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid with MolForge

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Related Compounds

2-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153259
2-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153245
2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117153310
2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid;hydrochloride
CID 138040505
2-(2-hydroxyethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153234
2-(4-aminophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117128226
2-(3-hydroxypropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153230
3-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147897
2-cyclopentyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ol
CID 117154591
2-(1,1-dioxothian-2-yl)imidazo[1,2-a]pyridin-6-ol
CID 117129650
2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153410
2-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)thiane 1,1-dioxide
CID 117154081

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid (CID 117153323) is 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nc(C3CCCCS3(=O)=O)cn2C1.
What is the InChIKey of 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is LFWDFLOFRPHMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)9-4-5-12-14-10(8-15(12)7-9)11-3-1-2-6-20(11,18)19/h8-9,11H,1-7H2,(H,16,17).
What are the key properties of 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid?
2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117153323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).