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

C₂₀H₂₆ClIN₄OS — CID 111196921

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

1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111196921) has the molecular formula C₂₀H₂₆ClIN₄OS and a molecular weight of 532.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111196921
• Molecular Formula: C₂₀H₂₆ClIN₄OS
• Molecular Weight: 532.88 g/mol
• Exact Mass: 532.06
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C20H25ClN4OS.HI/c1-2-22-20(23-10-7-15-3-5-17(21)6-4-15)24-13-19(26)25-11-8-18-16(14-25)9-12-27-18;/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H2,22,23,24);1H
• InChIKey: LXZZOVXTEHEYJI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.88
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide (CID 111196921) is 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)NCCc1ccc(Cl)cc1.I.

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

The InChIKey is LXZZOVXTEHEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS.HI/c1-2-22-20(23-10-7-15-3-5-17(21)6-4-15)24-13-19(26)25-11-8-18-16(14-25)9-12-27-18;/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H2,22,23,24);1H.

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

1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 532.88 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111196921 — identifiers, structure, computed properties (public domain)

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