2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C21H29IN4O2S — CID 111005524

About 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005524) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
• PubChem CID: 111005524
• Molecular Formula: C21H29IN4O2S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCc2sccc2C1)NCCOc1ccccc1.I
• InChI: InChI=1S/C21H28N4O2S.HI/c1-2-22-21(24-12-14-27-18-6-4-3-5-7-18)23-11-8-20(26)25-13-9-19-17(16-25)10-15-28-19;/h3-7,10,15H,2,8-9,11-14,16H2,1H3,(H2,22,23,24);1H
• InChIKey: ZYGKLXIJAKPSEL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.28
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 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005524) is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCc2sccc2C1)NCCOc1ccccc1.I.

What is the InChIKey of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?

The InChIKey is ZYGKLXIJAKPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-2-22-21(24-12-14-27-18-6-4-3-5-7-18)23-11-8-20(26)25-13-9-19-17(16-25)10-15-28-19;/h3-7,10,15H,2,8-9,11-14,16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide?

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).