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

C22H31IN4O2S2 — CID 111143099

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111143099) has the molecular formula C22H31IN4O2S2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111143099
• Molecular Formula: C22H31IN4O2S2
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.09
• IUPAC Name: 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N1CCc2sccc2C1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C22H30N4O2S2.HI/c1-2-23-22(25-19-10-13-30(27,28)16-19)24-14-20(17-6-4-3-5-7-17)26-11-8-21-18(15-26)9-12-29-21;/h3-7,9,12,19-20H,2,8,10-11,13-16H2,1H3,(H2,23,24,25);1H
• InChIKey: LFXPEHAXXURXHW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111143099) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCc2sccc2C1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is LFXPEHAXXURXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2.HI/c1-2-23-22(25-19-10-13-30(27,28)16-19)24-14-20(17-6-4-3-5-7-17)26-11-8-21-18(15-26)9-12-29-21;/h3-7,9,12,19-20H,2,8,10-11,13-16H2,1H3,(H2,23,24,25);1H.

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

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 574.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111143099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).