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

C22H31IN4O2S — CID 111274636

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

3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111274636) has the molecular formula C22H31IN4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111274636
• Molecular Formula: C22H31IN4O2S
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.12
• IUPAC Name: 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: CCOc1ccc(CN(C)/C(=N\C)NCCC(=O)N2CCc3sccc3C2)cc1.I
• InChI: InChI=1S/C22H30N4O2S.HI/c1-4-28-19-7-5-17(6-8-19)15-25(3)22(23-2)24-12-9-21(27)26-13-10-20-18(16-26)11-14-29-20;/h5-8,11,14H,4,9-10,12-13,15-16H2,1-3H3,(H,23,24);1H
• InChIKey: QXTJVMFIQMBOGC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
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 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111274636) is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCCC(=O)N2CCc3sccc3C2)cc1.I.

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

The InChIKey is QXTJVMFIQMBOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.HI/c1-4-28-19-7-5-17(6-8-19)15-25(3)22(23-2)24-12-9-21(27)26-13-10-20-18(16-26)11-14-29-20;/h5-8,11,14H,4,9-10,12-13,15-16H2,1-3H3,(H,23,24);1H.

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

3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 542.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111274636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).