4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H31N2O4S+ — CID 4751460

About 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4751460) has the molecular formula C25H31N2O4S+ and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4751460
• Molecular Formula: C25H31N2O4S+
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.20
• IUPAC Name: 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CC(C)c1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,22,29H,4,10-15H2,1-2H3/p+1
• InChIKey: RDJBCCTXARRCHY-UHFFFAOYSA-O
• XLogP: 2.76
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4751460) is 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CC(C)c1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1.

What is the InChIKey of 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is RDJBCCTXARRCHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,22,29H,4,10-15H2,1-2H3/p+1.

What are the key properties of 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 455.60 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4751460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).