N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C20H30IN5O2S — CID 111012214

About N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111012214) has the molecular formula C20H30IN5O2S and a molecular weight of 531.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111012214
• Molecular Formula: C20H30IN5O2S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccco1.I
• InChI: InChI=1S/C20H29N5O2S.HI/c1-2-21-20(23-10-9-22-19(26)17-7-5-13-27-17)24-15-16(18-8-6-14-28-18)25-11-3-4-12-25;/h5-8,13-14,16H,2-4,9-12,15H2,1H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: HCWDQQPOTLQDGO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111012214) is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccco1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

The InChIKey is HCWDQQPOTLQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.HI/c1-2-21-20(23-10-9-22-19(26)17-7-5-13-27-17)24-15-16(18-8-6-14-28-18)25-11-3-4-12-25;/h5-8,13-14,16H,2-4,9-12,15H2,1H3,(H,22,26)(H2,21,23,24);1H.

What are the key properties of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111012214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).