4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C24H22N3O5S+ — CID 5237511

About 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 5237511) has the molecular formula C24H22N3O5S+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 5237511
• Molecular Formula: C24H22N3O5S+
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.13
• IUPAC Name: 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3cccs3)oc12
• InChI: InChI=1S/C24H21N3O5S/c1-31-16-6-2-5-15-13-17(32-23(15)16)21(28)19-20(18-7-3-12-33-18)27(24(30)22(19)29)10-4-9-26-11-8-25-14-26/h2-3,5-8,11-14,20H,4,9-10H2,1H3,(H,28,29)/p+1
• InChIKey: ZYISXIVXBLMWKO-UHFFFAOYSA-O
• XLogP: 3.79
• TPSA: 99.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 5237511) is 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[n+]4cc[nH]c4)C3c3cccs3)oc12.

What is the InChIKey of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is ZYISXIVXBLMWKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O5S/c1-31-16-6-2-5-15-13-17(32-23(15)16)21(28)19-20(18-7-3-12-33-18)27(24(30)22(19)29)10-4-9-26-11-8-25-14-26/h2-3,5-8,11-14,20H,4,9-10H2,1H3,(H,28,29)/p+1.

What are the key properties of 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 464.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 5237511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).