4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C26H21NO6S — CID 108610318

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108610318) has the molecular formula C26H21NO6S and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• PubChem CID: 108610318
• Molecular Formula: C26H21NO6S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.11
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
• SMILES: COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2sccc2C)c1
• InChI: InChI=1S/C26H21NO6S/c1-14-10-11-34-25(14)21-20(22(28)19-12-15-6-4-9-18(32-3)24(15)33-19)23(29)26(30)27(21)16-7-5-8-17(13-16)31-2/h4-13,21,29H,1-3H3
• InChIKey: CZZFTONCUJWOLH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108610318) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2sccc2C)c1.

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

The InChIKey is CZZFTONCUJWOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6S/c1-14-10-11-34-25(14)21-20(22(28)19-12-15-6-4-9-18(32-3)24(15)33-19)23(29)26(30)27(21)16-7-5-8-17(13-16)31-2/h4-13,21,29H,1-3H3.

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 475.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108610318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).