2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid

C13H8FIN2O3S2 — CID 25205276

IUPAC2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C13H8FIN2O3S2/c14-9-6-7(15)3-4-10(9)17-13-11(22(18,19)20)8-2-1-5-16-12(8)21-13/h1-6,17H,(H,18,19,20)
InChIKeyLWLIQGMRONOAKK-UHFFFAOYSA-N
MW450.25 g/mol
LogP4.03
Rot. Bonds3

About 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid

2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid (PubChem CID 25205276) has the molecular formula C13H8FIN2O3S2 and a molecular weight of 450.25 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid
PubChem CID25205276
Molecular FormulaC13H8FIN2O3S2
Molecular Weight450.25 g/mol
Exact Mass449.90
IUPAC Name2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid
SMILESO=S(=O)(O)c1c(Nc2ccc(I)cc2F)sc2ncccc12
InChIInChI=1S/C13H8FIN2O3S2/c14-9-6-7(15)3-4-10(9)17-13-11(22(18,19)20)8-2-1-5-16-12(8)21-13/h1-6,17H,(H,18,19,20)
InChIKeyLWLIQGMRONOAKK-UHFFFAOYSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid (CID 25205276) is 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid is O=S(=O)(O)c1c(Nc2ccc(I)cc2F)sc2ncccc12.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid?
The InChIKey is LWLIQGMRONOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FIN2O3S2/c14-9-6-7(15)3-4-10(9)17-13-11(22(18,19)20)8-2-1-5-16-12(8)21-13/h1-6,17H,(H,18,19,20).
What are the key properties of 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid?
2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid has a molecular weight of 450.25 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-sulfonic acid is sourced from PubChem (CID 25205276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).