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

C22H27FIN5OS — CID 111972481

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111972481) has the molecular formula C22H27FIN5OS and a molecular weight of 555.46 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111972481
• Molecular Formula: C22H27FIN5OS
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.10
• IUPAC Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1c[nH]c2ccc(F)cc12.I
• InChI: InChI=1S/C22H26FN5OS.HI/c1-2-24-22(25-8-5-15-12-26-19-4-3-17(23)11-18(15)19)27-13-21(29)28-9-6-20-16(14-28)7-10-30-20;/h3-4,7,10-12,26H,2,5-6,8-9,13-14H2,1H3,(H2,24,25,27);1H
• InChIKey: UAFKHVWNQHCMGT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 72.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111972481) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1c[nH]c2ccc(F)cc12.I.

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

The InChIKey is UAFKHVWNQHCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS.HI/c1-2-24-22(25-8-5-15-12-26-19-4-3-17(23)11-18(15)19)27-13-21(29)28-9-6-20-16(14-28)7-10-30-20;/h3-4,7,10-12,26H,2,5-6,8-9,13-14H2,1H3,(H2,24,25,27);1H.

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111972481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).