3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one

C22H21NO4S — CID 108624378

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624378) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108624378
• Molecular Formula: C22H21NO4S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.12
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: CCCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1
• InChI: InChI=1S/C22H21NO4S/c1-2-3-6-11-23-19(17-10-7-12-28-17)18(21(25)22(23)26)20(24)16-13-14-8-4-5-9-15(14)27-16/h4-5,7-10,12-13,19,25H,2-3,6,11H2,1H3
• InChIKey: TVGPKUDRBOWSIS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624378) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is TVGPKUDRBOWSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-3-6-11-23-19(17-10-7-12-28-17)18(21(25)22(23)26)20(24)16-13-14-8-4-5-9-15(14)27-16/h4-5,7-10,12-13,19,25H,2-3,6,11H2,1H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 395.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).