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

C13H17N3O3S — CID 79289245

IUPAC2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOCCCCn1c(SCC(=O)O)nc2cccnc21
InChIInChI=1S/C13H17N3O3S/c1-19-8-3-2-7-16-12-10(5-4-6-14-12)15-13(16)20-9-11(17)18/h4-6H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyVSELSKCDSHOJEF-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.03
Rot. Bonds8

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

2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79289245) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79289245
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCOCCCCn1c(SCC(=O)O)nc2cccnc21
InChIInChI=1S/C13H17N3O3S/c1-19-8-3-2-7-16-12-10(5-4-6-14-12)15-13(16)20-9-11(17)18/h4-6H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyVSELSKCDSHOJEF-UHFFFAOYSA-N
XLogP2.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 650868
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 107297120
N-(3-methoxypropyl)-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 53189744
2-[3-(4-bromophenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275334
N-(cyclopropylmethyl)-4-(3-methoxypropyl)-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134798713
2-(3-methoxypropyl)-3-propylimidazo[4,5-b]pyridine
CID 117159722
2-[3-(2-methyloxolan-3-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 82728858
2-[3-(1-thiophen-2-ylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79273840
2-[3-[3-(dimethylamino)propyl]-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141711
4-(3-methoxypropyl)-2-(4-phenylpiperidine-1-carbonyl)pyrido[2,3-b]pyrazin-3-one
CID 134799498
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79289245) is 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is COCCCCn1c(SCC(=O)O)nc2cccnc21.
What is the InChIKey of 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is VSELSKCDSHOJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-19-8-3-2-7-16-12-10(5-4-6-14-12)15-13(16)20-9-11(17)18/h4-6H,2-3,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79289245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).