3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one

C23H22ClNO5S — CID 108624422

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624422) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108624422
• Molecular Formula: C23H22ClNO5S
• Molecular Weight: 459.95 g/mol
• Exact Mass: 459.09
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cccs1
• InChI: InChI=1S/C23H22ClNO5S/c1-3-4-5-8-25-19(17-7-6-9-31-17)18(21(27)23(25)28)20(26)15-11-13-10-14(24)12-16(29-2)22(13)30-15/h6-7,9-12,19,27H,3-5,8H2,1-2H3
• InChIKey: AIGXPSNTSGHXCB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624422) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cccs1.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is AIGXPSNTSGHXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-3-4-5-8-25-19(17-7-6-9-31-17)18(21(27)23(25)28)20(26)15-11-13-10-14(24)12-16(29-2)22(13)30-15/h6-7,9-12,19,27H,3-5,8H2,1-2H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 459.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).