1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C22H33IN4O3S — CID 111541823

About 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111541823) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111541823
• Molecular Formula: C22H33IN4O3S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\CC(c2cccs2)N2CCOCC2)NCC2CCCO2)c1
• InChI: InChI=1S/C22H32N4O3S.HI/c1-4-18(28-11-1)7-8-23-22(24-16-19-5-2-12-29-19)25-17-20(21-6-3-15-30-21)26-9-13-27-14-10-26;/h1,3-4,6,11,15,19-20H,2,5,7-10,12-14,16-17H2,(H2,23,24,25);1H
• InChIKey: BWVJTIGNOLXBJJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111541823) is 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CC(c2cccs2)N2CCOCC2)NCC2CCCO2)c1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is BWVJTIGNOLXBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-4-18(28-11-1)7-8-23-22(24-16-19-5-2-12-29-19)25-17-20(21-6-3-15-30-21)26-9-13-27-14-10-26;/h1,3-4,6,11,15,19-20H,2,5,7-10,12-14,16-17H2,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111541823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).