butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C25H22BrN3O4S — CID 44640327

About butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 44640327) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 44640327
• Molecular Formula: C25H22BrN3O4S
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.05
• IUPAC Name: butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1
• InChI: InChI=1S/C25H22BrN3O4S/c1-2-3-12-33-25(32)17-6-10-19(11-7-17)28-21(30)13-29-15-27-23-22(24(29)31)20(14-34-23)16-4-8-18(26)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,30)
• InChIKey: ZDYYTNDJBIMSLQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 44640327) is butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1.

What is the InChIKey of butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The InChIKey is ZDYYTNDJBIMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c1-2-3-12-33-25(32)17-6-10-19(11-7-17)28-21(30)13-29-15-27-23-22(24(29)31)20(14-34-23)16-4-8-18(26)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,28,30).

What are the key properties of butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 540.44 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 44640327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).