methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide

C22H26IN3O3S — CID 111860552

About methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111860552) has the molecular formula C22H26IN3O3S and a molecular weight of 539.44 g/mol. Its IUPAC name is methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
• PubChem CID: 111860552
• Molecular Formula: C22H26IN3O3S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.07
• IUPAC Name: methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
• SMILES: COC(=O)c1ccc(C/N=C(\NCCc2ccco2)NCCc2cccs2)cc1.I
• InChI: InChI=1S/C22H25N3O3S.HI/c1-27-21(26)18-8-6-17(7-9-18)16-25-22(23-12-10-19-4-2-14-28-19)24-13-11-20-5-3-15-29-20;/h2-9,14-15H,10-13,16H2,1H3,(H2,23,24,25);1H
• InChIKey: ATOTUHLNUMKUSL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The IUPAC name of methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111860552) is methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide.

What is the SMILES notation for methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The canonical SMILES for methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide is COC(=O)c1ccc(C/N=C(\NCCc2ccco2)NCCc2cccs2)cc1.I.

What is the InChIKey of methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The InChIKey is ATOTUHLNUMKUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S.HI/c1-27-21(26)18-8-6-17(7-9-18)16-25-22(23-12-10-19-4-2-14-28-19)24-13-11-20-5-3-15-29-20;/h2-9,14-15H,10-13,16H2,1H3,(H2,23,24,25);1H.

What are the key properties of methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide?

methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[[2-(furan-2-yl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111860552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).