tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate

C22H24FIN4O4S2 — CID 25207541

About tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 25207541) has the molecular formula C22H24FIN4O4S2 and a molecular weight of 618.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate
• PubChem CID: 25207541
• Molecular Formula: C22H24FIN4O4S2
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.03
• IUPAC Name: tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
• InChI: InChI=1S/C22H24FIN4O4S2/c1-22(2,3)32-21(29)26-14-8-10-28(12-14)34(30,31)18-15-5-4-9-25-19(15)33-20(18)27-17-7-6-13(24)11-16(17)23/h4-7,9,11,14,27H,8,10,12H2,1-3H3,(H,26,29)/t14-/m0/s1
• InChIKey: ZCTBUJLBVONGJN-AWEZNQCLSA-N
• XLogP: 5.07
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate (CID 25207541) is tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate?

The InChIKey is ZCTBUJLBVONGJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FIN4O4S2/c1-22(2,3)32-21(29)26-14-8-10-28(12-14)34(30,31)18-15-5-4-9-25-19(15)33-20(18)27-17-7-6-13(24)11-16(17)23/h4-7,9,11,14,27H,8,10,12H2,1-3H3,(H,26,29)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 618.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 25207541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).