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

C24H26N3O4S+ — CID 5013494

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

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 5013494) has the molecular formula C24H26N3O4S+ and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 5013494
• Molecular Formula: C24H26N3O4S+
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.16
• IUPAC Name: 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CC(C)Oc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
• InChI: InChI=1S/C24H25N3O4S/c1-16(2)31-18-8-6-17(7-9-18)21-20(22(28)19-5-3-14-32-19)23(29)24(30)27(21)12-4-11-26-13-10-25-15-26/h3,5-10,13-16,21H,4,11-12H2,1-2H3,(H,28,29)/p+1
• InChIKey: GEMXHXCMWDNBGM-UHFFFAOYSA-O
• XLogP: 3.82
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 5013494) is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CC(C)Oc1ccc(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-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is GEMXHXCMWDNBGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O4S/c1-16(2)31-18-8-6-17(7-9-18)21-20(22(28)19-5-3-14-32-19)23(29)24(30)27(21)12-4-11-26-13-10-25-15-26/h3,5-10,13-16,21H,4,11-12H2,1-2H3,(H,28,29)/p+1.

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

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 452.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5013494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).