3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one

C18H22Br2N2O2S2 — CID 89106526

About 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one

3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one (PubChem CID 89106526) has the molecular formula C18H22Br2N2O2S2 and a molecular weight of 522.33 g/mol. Its IUPAC name is 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one
• PubChem CID: 89106526
• Molecular Formula: C18H22Br2N2O2S2
• Molecular Weight: 522.33 g/mol
• Exact Mass: 519.95
• IUPAC Name: 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one
• SMILES: NCCCCN(CC(Br)C(=O)c1cccs1)CC(Br)C(=O)c1cccs1
• InChI: InChI=1S/C18H22Br2N2O2S2/c19-13(17(23)15-5-3-9-25-15)11-22(8-2-1-7-21)12-14(20)18(24)16-6-4-10-26-16/h3-6,9-10,13-14H,1-2,7-8,11-12,21H2
• InChIKey: DPNLZTDYFOJEGK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.33
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one?

The IUPAC name of 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one (CID 89106526) is 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one.

What is the SMILES notation for 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one?

The canonical SMILES for 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one is NCCCCN(CC(Br)C(=O)c1cccs1)CC(Br)C(=O)c1cccs1.

What is the InChIKey of 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one?

The InChIKey is DPNLZTDYFOJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O2S2/c19-13(17(23)15-5-3-9-25-15)11-22(8-2-1-7-21)12-14(20)18(24)16-6-4-10-26-16/h3-6,9-10,13-14H,1-2,7-8,11-12,21H2.

What are the key properties of 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one?

3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one has a molecular weight of 522.33 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-aminobutyl-(2-bromo-3-oxo-3-thiophen-2-ylpropyl)amino]-2-bromo-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 89106526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).