2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid

C13H10ClN3O2S — CID 166393102

IUPAC2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(-c2cc3nc(Cl)ccc3s2)n1
InChIInChI=1S/C13H10ClN3O2S/c1-7(13(18)19)17-5-4-8(16-17)11-6-9-10(20-11)2-3-12(14)15-9/h2-7H,1H3,(H,18,19)
InChIKeyKNTXTICONVLIBP-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.46
Rot. Bonds3

About 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid

2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid (PubChem CID 166393102) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid
PubChem CID166393102
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(-c2cc3nc(Cl)ccc3s2)n1
InChIInChI=1S/C13H10ClN3O2S/c1-7(13(18)19)17-5-4-8(16-17)11-6-9-10(20-11)2-3-12(14)15-9/h2-7H,1H3,(H,18,19)
InChIKeyKNTXTICONVLIBP-UHFFFAOYSA-N
XLogP3.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid (CID 166393102) is 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1ccc(-c2cc3nc(Cl)ccc3s2)n1.
What is the InChIKey of 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid?
The InChIKey is KNTXTICONVLIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-7(13(18)19)17-5-4-8(16-17)11-6-9-10(20-11)2-3-12(14)15-9/h2-7H,1H3,(H,18,19).
What are the key properties of 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid?
2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid has a molecular weight of 307.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothieno[3,2-b]pyridin-2-yl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 166393102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).