tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid

C21H22FIN4O4S2 — CID 25205274

About tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid

tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid (PubChem CID 25205274) has the molecular formula C21H22FIN4O4S2 and a molecular weight of 604.47 g/mol. Its IUPAC name is tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
• PubChem CID: 25205274
• Molecular Formula: C21H22FIN4O4S2
• Molecular Weight: 604.47 g/mol
• Exact Mass: 604.01
• IUPAC Name: tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
• InChI: InChI=1S/C21H22FIN4O4S2/c1-21(2,3)27(20(28)29)13-10-26(11-13)33(30,31)17-14-5-4-8-24-18(14)32-19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,28,29)
• InChIKey: HMTZXRZOKVSTBY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid (CID 25205274) is tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.

What is the InChIKey of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?

The InChIKey is HMTZXRZOKVSTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN4O4S2/c1-21(2,3)27(20(28)29)13-10-26(11-13)33(30,31)17-14-5-4-8-24-18(14)32-19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid?

tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid has a molecular weight of 604.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylazetidin-3-yl]carbamic acid is sourced from PubChem (CID 25205274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).