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

C21H29IN4O2S — CID 111881636

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111881636) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111881636
• Molecular Formula: C21H29IN4O2S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.11
• IUPAC Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC)NCC(=O)N1CCc2sccc2C1.I
• InChI: InChI=1S/C21H28N4O2S.HI/c1-3-22-21(23-13-16-7-5-6-8-18(16)27-4-2)24-14-20(26)25-11-9-19-17(15-25)10-12-28-19;/h5-8,10,12H,3-4,9,11,13-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: AUELXLNHVKGTSD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.40
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111881636) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCC(=O)N1CCc2sccc2C1.I.

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

The InChIKey is AUELXLNHVKGTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-3-22-21(23-13-16-7-5-6-8-18(16)27-4-2)24-14-20(26)25-11-9-19-17(15-25)10-12-28-19;/h5-8,10,12H,3-4,9,11,13-15H2,1-2H3,(H2,22,23,24);1H.

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).