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

C23H22ClNO4S — CID 108663230

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one (PubChem CID 108663230) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
• PubChem CID: 108663230
• Molecular Formula: C23H22ClNO4S
• Molecular Weight: 443.95 g/mol
• Exact Mass: 443.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
• SMILES: CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1sccc1C
• InChI: InChI=1S/C23H22ClNO4S/c1-3-4-5-9-25-19(22-13(2)8-10-30-22)18(21(27)23(25)28)20(26)17-12-14-11-15(24)6-7-16(14)29-17/h6-8,10-12,19,27H,3-5,9H2,1-2H3
• InChIKey: MJQYTOLGAOPEFF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.95
LogP ≤ 5	6.22
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-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one (CID 108663230) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1sccc1C.

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

The InChIKey is MJQYTOLGAOPEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-3-4-5-9-25-19(22-13(2)8-10-30-22)18(21(27)23(25)28)20(26)17-12-14-11-15(24)6-7-16(14)29-17/h6-8,10-12,19,27H,3-5,9H2,1-2H3.

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one has a molecular weight of 443.95 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 108663230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).