2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide

C17H30ClIN4O2S — CID 111702569

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111702569) has the molecular formula C17H30ClIN4O2S and a molecular weight of 516.88 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111702569
• Molecular Formula: C17H30ClIN4O2S
• Molecular Weight: 516.88 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(Cl)s1)NCC1CCCN1CCOC.I
• InChI: InChI=1S/C17H29ClN4O2S.HI/c1-3-19-17(21-12-14(23)15-6-7-16(18)25-15)20-11-13-5-4-8-22(13)9-10-24-2;/h6-7,13-14,23H,3-5,8-12H2,1-2H3,(H2,19,20,21);1H
• InChIKey: CLESUJOHAZCKSH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.88
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
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 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide (CID 111702569) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCC1CCCN1CCOC.I.

What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is CLESUJOHAZCKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O2S.HI/c1-3-19-17(21-12-14(23)15-6-7-16(18)25-15)20-11-13-5-4-8-22(13)9-10-24-2;/h6-7,13-14,23H,3-5,8-12H2,1-2H3,(H2,19,20,21);1H.

What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide?

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.88 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111702569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).