4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

C28H29NO6S — CID 58365663

About 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365663) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 58365663
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• SMILES: CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(CO)CO
• InChI: InChI=1S/C28H29NO6S/c1-17(2)26(32)24-25(22-5-3-4-6-23(22)35-15-18(13-30)14-31)29(28(34)27(24)33)21-9-7-19(8-10-21)20-11-12-36-16-20/h3-12,16-18,25,30-31,33H,13-15H2,1-2H3
• InChIKey: MSMXKRCFZOMVDT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365663) is 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(CO)CO.

What is the InChIKey of 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is MSMXKRCFZOMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-17(2)26(32)24-25(22-5-3-4-6-23(22)35-15-18(13-30)14-31)29(28(34)27(24)33)21-9-7-19(8-10-21)20-11-12-36-16-20/h3-12,16-18,25,30-31,33H,13-15H2,1-2H3.

What are the key properties of 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 507.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).