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

C22H33IN4O2S — CID 111200369

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111200369) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111200369
• Molecular Formula: C22H33IN4O2S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)N1CCc2sccc2C1.I
• InChI: InChI=1S/C22H32N4O2S.HI/c1-5-23-22(25-14-17-6-7-19(27-3)20(12-17)28-4)24-13-16(2)26-10-8-21-18(15-26)9-11-29-21;/h6-7,9,11-12,16H,5,8,10,13-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: CDRMXEDTYBDXFH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	3.89
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 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111200369) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(C)N1CCc2sccc2C1.I.

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

The InChIKey is CDRMXEDTYBDXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-5-23-22(25-14-17-6-7-19(27-3)20(12-17)28-4)24-13-16(2)26-10-8-21-18(15-26)9-11-29-21;/h6-7,9,11-12,16H,5,8,10,13-15H2,1-4H3,(H2,23,24,25);1H.

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

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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)propyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111200369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).