1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide

C21H27IN4O2S — CID 111950394

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide (PubChem CID 111950394) has the molecular formula C21H27IN4O2S and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111950394
• Molecular Formula: C21H27IN4O2S
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.09
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCc2sccc2C1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C21H26N4O2S.HI/c1-22-21(24-13-17-12-15-4-2-3-5-18(15)27-17)23-9-6-20(26)25-10-7-19-16(14-25)8-11-28-19;/h2-5,8,11,17H,6-7,9-10,12-14H2,1H3,(H2,22,23,24);1H
• InChIKey: LOQOCGYHXGNVSC-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide (CID 111950394) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCc2sccc2C1)NCC1Cc2ccccc2O1.I.

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

The InChIKey is LOQOCGYHXGNVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.HI/c1-22-21(24-13-17-12-15-4-2-3-5-18(15)27-17)23-9-6-20(26)25-10-7-19-16(14-25)8-11-28-19;/h2-5,8,11,17H,6-7,9-10,12-14H2,1H3,(H2,22,23,24);1H.

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111950394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).