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

C21H29IN4OS — CID 110948865

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

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948865) has the molecular formula C21H29IN4OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
• PubChem CID: 110948865
• Molecular Formula: C21H29IN4OS
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.11
• IUPAC Name: 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCc2sccc2C1)NC(C)c1ccccc1.I
• InChI: InChI=1S/C21H28N4OS.HI/c1-3-22-21(24-16(2)17-7-5-4-6-8-17)23-12-9-20(26)25-13-10-19-18(15-25)11-14-27-19;/h4-8,11,14,16H,3,9-10,12-13,15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: FREHZLDGNMESRX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948865) is 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)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-(1-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCc2sccc2C1)NC(C)c1ccccc1.I.

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

The InChIKey is FREHZLDGNMESRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS.HI/c1-3-22-21(24-16(2)17-7-5-4-6-8-17)23-12-9-20(26)25-13-10-19-18(15-25)11-14-27-19;/h4-8,11,14,16H,3,9-10,12-13,15H2,1-2H3,(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-(1-phenylethyl)guanidine;hydroiodide?

2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).