propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate

C25H29N3O7S — CID 4928162

About propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate

propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate (PubChem CID 4928162) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate.

Molecular Properties

• Compound Name: propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
• PubChem CID: 4928162
• Molecular Formula: C25H29N3O7S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.17
• IUPAC Name: propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
• SMILES: CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1
• InChI: InChI=1S/C25H29N3O7S/c1-2-15-34-24(32)19-8-10-20(11-9-19)35-17-22(30)27-28-25(36)26-21(29)12-13-23(31)33-16-14-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,27,30)(H2,26,28,29,36)
• InChIKey: HFUVDKNPTHUBOP-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate?

The IUPAC name of propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate (CID 4928162) is propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate.

What is the SMILES notation for propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate?

The canonical SMILES for propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1.

What is the InChIKey of propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate?

The InChIKey is HFUVDKNPTHUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-2-15-34-24(32)19-8-10-20(11-9-19)35-17-22(30)27-28-25(36)26-21(29)12-13-23(31)33-16-14-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,27,30)(H2,26,28,29,36).

What are the key properties of propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate?

propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate has a molecular weight of 515.59 g/mol, XLogP of 2.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate is sourced from PubChem (CID 4928162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).