2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C13H14BrN3O3S — CID 79278760

IUPAC2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)cnc2n1C1CCOCC1
InChIInChI=1S/C13H14BrN3O3S/c14-8-5-10-12(15-6-8)17(9-1-3-20-4-2-9)13(16-10)21-7-11(18)19/h5-6,9H,1-4,7H2,(H,18,19)
InChIKeyCMUNINKYPYPRIW-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.72
Rot. Bonds4

About 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79278760) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79278760
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)cnc2n1C1CCOCC1
InChIInChI=1S/C13H14BrN3O3S/c14-8-5-10-12(15-6-8)17(9-1-3-20-4-2-9)13(16-10)21-7-11(18)19/h5-6,9H,1-4,7H2,(H,18,19)
InChIKeyCMUNINKYPYPRIW-UHFFFAOYSA-N
XLogP2.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79278760) is 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Br)cnc2n1C1CCOCC1.
What is the InChIKey of 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is CMUNINKYPYPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c14-8-5-10-12(15-6-8)17(9-1-3-20-4-2-9)13(16-10)21-7-11(18)19/h5-6,9H,1-4,7H2,(H,18,19).
What are the key properties of 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 372.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79278760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).