ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H33IN4O2S — CID 111157882

About ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111157882) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111157882
• Molecular Formula: C20H33IN4O2S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.14
• IUPAC Name: ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCN1CCc2sccc2C1)N1CCC(C(=O)OCC)CC1.I
• InChI: InChI=1S/C20H32N4O2S.HI/c1-3-21-20(24-11-5-16(6-12-24)19(25)26-4-2)22-9-13-23-10-7-18-17(15-23)8-14-27-18;/h8,14,16H,3-7,9-13,15H2,1-2H3,(H,21,22);1H
• InChIKey: XFVJJMSPGXXUNH-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
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 ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111157882) is ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCN1CCc2sccc2C1)N1CCC(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is XFVJJMSPGXXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-3-21-20(24-11-5-16(6-12-24)19(25)26-4-2)22-9-13-23-10-7-18-17(15-23)8-14-27-18;/h8,14,16H,3-7,9-13,15H2,1-2H3,(H,21,22);1H.

What are the key properties of ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111157882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).