3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C26H19ClFNO5S — CID 108588616

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108588616) has the molecular formula C26H19ClFNO5S and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108588616
• Molecular Formula: C26H19ClFNO5S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.07
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccc(F)cc4)C3c3cccs3)oc12
• InChI: InChI=1S/C26H19ClFNO5S/c1-33-19-13-16(27)11-15-12-18(34-25(15)19)23(30)21-22(20-3-2-10-35-20)29(26(32)24(21)31)9-8-14-4-6-17(28)7-5-14/h2-7,10-13,22,31H,8-9H2,1H3
• InChIKey: JCRIDJYCFUWBCC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108588616) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccc(F)cc4)C3c3cccs3)oc12.

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

The InChIKey is JCRIDJYCFUWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNO5S/c1-33-19-13-16(27)11-15-12-18(34-25(15)19)23(30)21-22(20-3-2-10-35-20)29(26(32)24(21)31)9-8-14-4-6-17(28)7-5-14/h2-7,10-13,22,31H,8-9H2,1H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 511.96 g/mol, XLogP of 6.12, 7 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)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108588616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).