bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride

C34H45ClF2N2O4S2 — CID 160627685

About bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride

bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride (PubChem CID 160627685) has the molecular formula C34H45ClF2N2O4S2 and a molecular weight of 683.33 g/mol. Its IUPAC name is bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride.

Molecular Properties

• Compound Name: bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride
• PubChem CID: 160627685
• Molecular Formula: C34H45ClF2N2O4S2
• Molecular Weight: 683.33 g/mol
• Exact Mass: 682.25
• IUPAC Name: bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride
• SMILES: Cl.OC1CCN(CCCOCCc2cc3ccsc3cc2F)C1.OC1CCN(CCCOCCc2cc3ccsc3cc2F)C1
• InChI: InChI=1S/2C17H22FNO2S.ClH/c2*18-16-11-17-14(4-9-22-17)10-13(16)3-8-21-7-1-5-19-6-2-15(20)12-19;/h2*4,9-11,15,20H,1-3,5-8,12H2;1H
• InChIKey: BGFFEYVUOXNMIV-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.33
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride?

The IUPAC name of bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride (CID 160627685) is bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride.

What is the SMILES notation for bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride?

The canonical SMILES for bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride is Cl.OC1CCN(CCCOCCc2cc3ccsc3cc2F)C1.OC1CCN(CCCOCCc2cc3ccsc3cc2F)C1.

What is the InChIKey of bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride?

The InChIKey is BGFFEYVUOXNMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22FNO2S.ClH/c2*18-16-11-17-14(4-9-22-17)10-13(16)3-8-21-7-1-5-19-6-2-15(20)12-19;/h2*4,9-11,15,20H,1-3,5-8,12H2;1H.

What are the key properties of bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride?

bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride has a molecular weight of 683.33 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-[2-(6-fluoro-1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-ol);hydrochloride is sourced from PubChem (CID 160627685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).