2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H24N2O4S — CID 3263633

About 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3263633) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3263633
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c1
• InChI: InChI=1S/C25H24N2O4S/c1-2-3-13-31-19-7-4-6-18(15-19)22-21(23(28)20-8-5-14-32-20)24(29)25(30)27(22)16-17-9-11-26-12-10-17/h4-12,14-15,22,29H,2-3,13,16H2,1H3
• InChIKey: QIIYYXQBWFASEL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.10
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 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3263633) is 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c1.

What is the InChIKey of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is QIIYYXQBWFASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-3-13-31-19-7-4-6-18(15-19)22-21(23(28)20-8-5-14-32-20)24(29)25(30)27(22)16-17-9-11-26-12-10-17/h4-12,14-15,22,29H,2-3,13,16H2,1H3.

What are the key properties of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 448.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3263633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).