2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C28H33N3O5S — CID 3382622

About 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3382622) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3382622
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H33N3O5S/c1-4-35-22-17-20(8-9-21(22)36-15-10-19(2)3)25-24(26(32)23-7-5-16-37-23)27(33)28(34)31(25)13-6-12-30-14-11-29-18-30/h5,7-9,11,14,16-19,25,33H,4,6,10,12-13,15H2,1-3H3
• InChIKey: PUOKMEPSZNHGAJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3382622) is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCC(C)C.

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

The InChIKey is PUOKMEPSZNHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-35-22-17-20(8-9-21(22)36-15-10-19(2)3)25-24(26(32)23-7-5-16-37-23)27(33)28(34)31(25)13-6-12-30-14-11-29-18-30/h5,7-9,11,14,16-19,25,33H,4,6,10,12-13,15H2,1-3H3.

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

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).