[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C24H20F2IN3O2S2 — CID 144647130

About [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 144647130) has the molecular formula C24H20F2IN3O2S2 and a molecular weight of 611.48 g/mol. Its IUPAC name is [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
• PubChem CID: 144647130
• Molecular Formula: C24H20F2IN3O2S2
• Molecular Weight: 611.48 g/mol
• Exact Mass: 611.00
• IUPAC Name: [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
• SMILES: FC1(F)Oc2cccc(-c3cn(SI)c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1
• InChI: InChI=1S/C24H20F2IN3O2S2/c25-24(26)31-20-6-4-5-17(22(20)32-24)19-14-30(34-27)23-18(19)11-15(12-28-23)21-8-7-16(33-21)13-29-9-2-1-3-10-29/h4-8,11-12,14H,1-3,9-10,13H2
• InChIKey: BNHIMUPUWNHWSF-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 39.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.48
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
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 [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 144647130) is [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is FC1(F)Oc2cccc(-c3cn(SI)c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1.

What is the InChIKey of [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

The InChIKey is BNHIMUPUWNHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2IN3O2S2/c25-24(26)31-20-6-4-5-17(22(20)32-24)19-14-30(34-27)23-18(19)11-15(12-28-23)21-8-7-16(33-21)13-29-9-2-1-3-10-29/h4-8,11-12,14H,1-3,9-10,13H2.

What are the key properties of [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?

[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 611.48 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 144647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).