N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C18H30IN5O2S — CID 111147679

About N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111147679) has the molecular formula C18H30IN5O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111147679
• Molecular Formula: C18H30IN5O2S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCCNC(=O)c1cccs1.I
• InChI: InChI=1S/C18H29N5O2S.HI/c1-2-19-18(22-11-6-13-23-12-3-8-16(23)24)21-10-5-9-20-17(25)15-7-4-14-26-15;/h4,7,14H,2-3,5-6,8-13H2,1H3,(H,20,25)(H2,19,21,22);1H
• InChIKey: PADJHXSZVUHWLT-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111147679) is N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCCNC(=O)c1cccs1.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is PADJHXSZVUHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S.HI/c1-2-19-18(22-11-6-13-23-12-3-8-16(23)24)21-10-5-9-20-17(25)15-7-4-14-26-15;/h4,7,14H,2-3,5-6,8-13H2,1H3,(H,20,25)(H2,19,21,22);1H.

What are the key properties of N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111147679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).