2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C13H17N3O3S — CID 81138146

IUPAC2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2ccc(C)nc21
InChIInChI=1S/C13H17N3O3S/c1-8-4-5-10-12(14-8)16(9(2)6-19-3)13(15-10)20-7-11(17)18/h4-5,9H,6-7H2,1-3H3,(H,17,18)
InChIKeyXNGBYOIJEHKOJY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.12
Rot. Bonds6

About 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 81138146) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID81138146
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2ccc(C)nc21
InChIInChI=1S/C13H17N3O3S/c1-8-4-5-10-12(14-8)16(9(2)6-19-3)13(15-10)20-7-11(17)18/h4-5,9H,6-7H2,1-3H3,(H,17,18)
InChIKeyXNGBYOIJEHKOJY-UHFFFAOYSA-N
XLogP2.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 81138146) is 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is COCC(C)n1c(SCC(=O)O)nc2ccc(C)nc21.
What is the InChIKey of 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is XNGBYOIJEHKOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-4-5-10-12(14-8)16(9(2)6-19-3)13(15-10)20-7-11(17)18/h4-5,9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81138146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).