4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

C27H28N2O5S — CID 58365900

About 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365900) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 58365900
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• SMILES: COCCOc1ncccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
• InChI: InChI=1S/C27H28N2O5S/c1-17(2)15-22(30)23-24(21-5-4-11-28-26(21)34-13-12-33-3)29(27(32)25(23)31)20-8-6-18(7-9-20)19-10-14-35-16-19/h4-11,14,16-17,24,31H,12-13,15H2,1-3H3
• InChIKey: XNUYKQFGYTVMMF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365900) is 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is COCCOc1ncccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1.

What is the InChIKey of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is XNUYKQFGYTVMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17(2)15-22(30)23-24(21-5-4-11-28-26(21)34-13-12-33-3)29(27(32)25(23)31)20-8-6-18(7-9-20)19-10-14-35-16-19/h4-11,14,16-17,24,31H,12-13,15H2,1-3H3.

What are the key properties of 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 492.60 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[2-(2-methoxyethoxy)-3-pyridinyl]-3-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).