ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate

C27H25NO5S — CID 45128892

About ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate

ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (PubChem CID 45128892) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
• PubChem CID: 45128892
• Molecular Formula: C27H25NO5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.15
• IUPAC Name: ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C27H25NO5S/c1-4-33-27(32)19-11-13-20(14-12-19)28-23(18-9-7-17(8-10-18)16(2)3)22(25(30)26(28)31)24(29)21-6-5-15-34-21/h5-16,23,30H,4H2,1-3H3
• InChIKey: OTBRCKFOURTDJC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (CID 45128892) is ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

The InChIKey is OTBRCKFOURTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-4-33-27(32)19-11-13-20(14-12-19)28-23(18-9-7-17(8-10-18)16(2)3)22(25(30)26(28)31)24(29)21-6-5-15-34-21/h5-16,23,30H,4H2,1-3H3.

What are the key properties of ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?

ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 475.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 45128892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).