1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C28H38N2O5S — CID 3380825

About 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3380825) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3380825
• Molecular Formula: C28H38N2O5S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.25
• IUPAC Name: 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C28H38N2O5S/c1-5-9-10-17-35-21-14-13-20(19-22(21)34-8-4)25-24(26(31)23-12-11-18-36-23)27(32)28(33)30(25)16-15-29(6-2)7-3/h11-14,18-19,25,32H,5-10,15-17H2,1-4H3
• InChIKey: XCYBWILRPSUDBJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.64
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 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3380825) is 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is XCYBWILRPSUDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-5-9-10-17-35-21-14-13-20(19-22(21)34-8-4)25-24(26(31)23-12-11-18-36-23)27(32)28(33)30(25)16-15-29(6-2)7-3/h11-14,18-19,25,32H,5-10,15-17H2,1-4H3.

What are the key properties of 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 514.69 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).