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

C13H16BrN3O2S2 — CID 79279515

IUPAC2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCSCC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C13H16BrN3O2S2/c1-8(6-20-2)5-17-12-10(3-9(14)4-15-12)16-13(17)21-7-11(18)19/h3-4,8H,5-7H2,1-2H3,(H,18,19)
InChIKeyKMYLJFUCMPVHSV-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.37
Rot. Bonds7

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

2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79279515) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79279515
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCSCC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C13H16BrN3O2S2/c1-8(6-20-2)5-17-12-10(3-9(14)4-15-12)16-13(17)21-7-11(18)19/h3-4,8H,5-7H2,1-2H3,(H,18,19)
InChIKeyKMYLJFUCMPVHSV-UHFFFAOYSA-N
XLogP3.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 102699336
2-[6-bromo-3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79306116
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
2-[6-bromo-3-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79781372
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-[3-(3-amino-3-oxopropyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79301674
6-bromo-3-(2-methyl-3-methylsulfanylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306326
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-[3-(2-cyclopropylethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79301245
2-(3-tert-butyl-6-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 79301170

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79279515) is 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is CSCC(C)Cn1c(SCC(=O)O)nc2cc(Br)cnc21.
What is the InChIKey of 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is KMYLJFUCMPVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-8(6-20-2)5-17-12-10(3-9(14)4-15-12)16-13(17)21-7-11(18)19/h3-4,8H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[6-bromo-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 390.33 g/mol, XLogP of 3.37, 7 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-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79279515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).