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

C20H26ClIN4OS — CID 111294860

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

1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111294860) has the molecular formula C20H26ClIN4OS and a molecular weight of 532.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide
• PubChem CID: 111294860
• Molecular Formula: C20H26ClIN4OS
• Molecular Weight: 532.88 g/mol
• Exact Mass: 532.06
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2sccc2C1)N(C)Cc1ccccc1Cl.I
• InChI: InChI=1S/C20H25ClN4OS.HI/c1-3-22-20(24(2)13-15-6-4-5-7-17(15)21)23-12-19(26)25-10-8-18-16(14-25)9-11-27-18;/h4-7,9,11H,3,8,10,12-14H2,1-2H3,(H,22,23);1H
• InChIKey: AFLJFSXRJKUGDU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.88
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
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 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111294860) is 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)N(C)Cc1ccccc1Cl.I.

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

The InChIKey is AFLJFSXRJKUGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS.HI/c1-3-22-20(24(2)13-15-6-4-5-7-17(15)21)23-12-19(26)25-10-8-18-16(14-25)9-11-27-18;/h4-7,9,11H,3,8,10,12-14H2,1-2H3,(H,22,23);1H.

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

1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 532.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111294860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).