1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H27IN4O2S — CID 111146583

About 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111146583) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111146583
• Molecular Formula: C19H27IN4O2S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.O=C1CCCN1CCCN/C(=N/Cc1cccs1)NCCc1ccco1
• InChI: InChI=1S/C19H26N4O2S.HI/c24-18-7-1-11-23(18)12-4-9-20-19(22-15-17-6-3-14-26-17)21-10-8-16-5-2-13-25-16;/h2-3,5-6,13-14H,1,4,7-12,15H2,(H2,20,21,22);1H
• InChIKey: UZKOBMGADANCIZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111146583) is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is I.O=C1CCCN1CCCN/C(=N/Cc1cccs1)NCCc1ccco1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is UZKOBMGADANCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c24-18-7-1-11-23(18)12-4-9-20-19(22-15-17-6-3-14-26-17)21-10-8-16-5-2-13-25-16;/h2-3,5-6,13-14H,1,4,7-12,15H2,(H2,20,21,22);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111146583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).