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

C12H14BrN3O3S — CID 102699336

IUPAC2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C12H14BrN3O3S/c1-7(19-2)5-16-11-9(3-8(13)4-14-11)15-12(16)20-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyISKMSRMZROXFNC-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.41
Rot. Bonds6

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

2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 102699336) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID102699336
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C12H14BrN3O3S/c1-7(19-2)5-16-11-9(3-8(13)4-14-11)15-12(16)20-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyISKMSRMZROXFNC-UHFFFAOYSA-N
XLogP2.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279515
2-[6-bromo-3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79306116
2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79781372
2-[6-chloro-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 113303862
2-[6-bromo-3-(1-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279695
3-(6-bromo-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 93210060
2-[6-bromo-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79278760
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[3-(3-amino-3-oxopropyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79301674
2-[3-(1-methoxybutan-2-yl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279621

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 102699336) is 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is COC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21.
What is the InChIKey of 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is ISKMSRMZROXFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-7(19-2)5-16-11-9(3-8(13)4-14-11)15-12(16)20-6-10(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 360.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 102699336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).