1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C27H27NO5S — CID 3690381

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3690381) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3690381
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H27NO5S/c1-4-17-7-10-19(11-8-17)24-23(25(29)22-6-5-15-34-22)26(30)27(31)28(24)14-13-18-9-12-20(32-2)21(16-18)33-3/h5-12,15-16,24,30H,4,13-14H2,1-3H3
• InChIKey: HWKQYZLDQPUMCD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3690381) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is HWKQYZLDQPUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-17-7-10-19(11-8-17)24-23(25(29)22-6-5-15-34-22)26(30)27(31)28(24)14-13-18-9-12-20(32-2)21(16-18)33-3/h5-12,15-16,24,30H,4,13-14H2,1-3H3.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 477.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3690381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).