4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H22N3O3S+ — CID 4756784

About 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4756784) has the molecular formula C22H22N3O3S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4756784
• Molecular Formula: C22H22N3O3S+
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.14
• IUPAC Name: 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C22H21N3O3S/c1-15-5-7-16(8-6-15)19-18(20(26)17-4-2-13-29-17)21(27)22(28)25(19)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,19H,3,10-11H2,1H3,(H,26,27)/p+1
• InChIKey: RKRVZYHPDQWCCI-UHFFFAOYSA-O
• XLogP: 3.34
• TPSA: 77.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4756784) is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

What is the InChIKey of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is RKRVZYHPDQWCCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O3S/c1-15-5-7-16(8-6-15)19-18(20(26)17-4-2-13-29-17)21(27)22(28)25(19)11-3-10-24-12-9-23-14-24/h2,4-9,12-14,19H,3,10-11H2,1H3,(H,26,27)/p+1.

What are the key properties of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 408.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4756784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).