4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid

C10H10ClN3O2S — CID 110188523

IUPAC4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C10H10ClN3O2S/c11-7-4-3-6-9(13-7)14-10(12-6)17-5-1-2-8(15)16/h3-4H,1-2,5H2,(H,15,16)(H,12,13,14)
InChIKeyUSHUCJWBJJAGQB-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.57
Rot. Bonds5

About 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid

4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid (PubChem CID 110188523) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid
PubChem CID110188523
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C10H10ClN3O2S/c11-7-4-3-6-9(13-7)14-10(12-6)17-5-1-2-8(15)16/h3-4H,1-2,5H2,(H,15,16)(H,12,13,14)
InChIKeyUSHUCJWBJJAGQB-UHFFFAOYSA-N
XLogP2.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid (CID 110188523) is 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid is O=C(O)CCCSc1nc2nc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid?
The InChIKey is USHUCJWBJJAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c11-7-4-3-6-9(13-7)14-10(12-6)17-5-1-2-8(15)16/h3-4H,1-2,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid?
4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid has a molecular weight of 271.73 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 110188523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).