2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C28H33N3O5S — CID 3380921

About 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3380921) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3380921
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC
• InChI: InChI=1S/C28H33N3O5S/c1-3-5-6-16-36-21-11-10-20(18-22(21)35-4-2)25-24(26(32)23-9-7-17-37-23)27(33)28(34)31(25)14-8-13-30-15-12-29-19-30/h7,9-12,15,17-19,25,33H,3-6,8,13-14,16H2,1-2H3
• InChIKey: KIHMNTBLXSCOTD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3380921) is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC.

What is the InChIKey of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is KIHMNTBLXSCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-3-5-6-16-36-21-11-10-20(18-22(21)35-4-2)25-24(26(32)23-9-7-17-37-23)27(33)28(34)31(25)14-8-13-30-15-12-29-19-30/h7,9-12,15,17-19,25,33H,3-6,8,13-14,16H2,1-2H3.

What are the key properties of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 523.66 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3380921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).