N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H37IN4O2S — CID 111745714

About N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745714) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111745714
• Molecular Formula: C21H37IN4O2S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.17
• IUPAC Name: N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCc2sccc2C1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C21H36N4O2S.HI/c1-4-22-21(25-8-5-18(14-25)16-27-11-10-26-3)23-13-17(2)24-9-6-20-19(15-24)7-12-28-20;/h7,12,17-18H,4-6,8-11,13-16H2,1-3H3,(H,22,23);1H
• InChIKey: ICUAJSGPJDFOGP-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111745714) is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCc2sccc2C1)N1CCC(COCCOC)C1.I.

What is the InChIKey of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is ICUAJSGPJDFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-4-22-21(25-8-5-18(14-25)16-27-11-10-26-3)23-13-17(2)24-9-6-20-19(15-24)7-12-28-20;/h7,12,17-18H,4-6,8-11,13-16H2,1-3H3,(H,22,23);1H.

What are the key properties of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).