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

C23H30IN5OS — CID 111341870

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

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111341870) has the molecular formula C23H30IN5OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111341870
• Molecular Formula: C23H30IN5OS
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.12
• IUPAC Name: 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1ccc2ccccc21)NCCC(=O)N1CCc2sccc2C1.I
• InChI: InChI=1S/C23H29N5OS.HI/c1-24-23(25-11-4-13-27-14-8-18-5-2-3-6-20(18)27)26-12-7-22(29)28-15-9-21-19(17-28)10-16-30-21;/h2-3,5-6,8,10,14,16H,4,7,9,11-13,15,17H2,1H3,(H2,24,25,26);1H
• InChIKey: KABWLDKUZHMQQU-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	3.85
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 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide (CID 111341870) is 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1ccc2ccccc21)NCCC(=O)N1CCc2sccc2C1.I.

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

The InChIKey is KABWLDKUZHMQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.HI/c1-24-23(25-11-4-13-27-14-8-18-5-2-3-6-20(18)27)26-12-7-22(29)28-15-9-21-19(17-28)10-16-30-21;/h2-3,5-6,8,10,14,16H,4,7,9,11-13,15,17H2,1H3,(H2,24,25,26);1H.

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

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 551.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).