4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid

C18H16FIN2O2S — CID 135382524

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

4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 135382524) has the molecular formula C18H16FIN2O2S and a molecular weight of 470.31 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
• PubChem CID: 135382524
• Molecular Formula: C18H16FIN2O2S
• Molecular Weight: 470.31 g/mol
• Exact Mass: 470.00
• IUPAC Name: 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccnc2sc(Nc3ccc(I)cc3F)c(C(=O)O)c12
• InChI: InChI=1S/C18H16FIN2O2S/c1-18(2,3)10-6-7-21-15-13(10)14(17(23)24)16(25-15)22-12-5-4-9(20)8-11(12)19/h4-8,22H,1-3H3,(H,23,24)
• InChIKey: VSTVMSJFMUEQHE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.31
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid (CID 135382524) is 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid is CC(C)(C)c1ccnc2sc(Nc3ccc(I)cc3F)c(C(=O)O)c12.

What is the InChIKey of 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid?

The InChIKey is VSTVMSJFMUEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN2O2S/c1-18(2,3)10-6-7-21-15-13(10)14(17(23)24)16(25-15)22-12-5-4-9(20)8-11(12)19/h4-8,22H,1-3H3,(H,23,24).

What are the key properties of 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid?

4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 470.31 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 135382524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).