(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate

C29H27N3O4S — CID 6140973

About (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 6140973) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
• PubChem CID: 6140973
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
• SMILES: Cc1ccccc1COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)cc1
• InChI: InChI=1S/C29H27N3O4S/c1-20-6-2-3-7-22(20)18-36-23-11-9-21(10-12-23)27(33)25-26(24-8-4-17-37-24)32(29(35)28(25)34)15-5-14-31-16-13-30-19-31/h2-4,6-13,16-17,19,26H,5,14-15,18H2,1H3,(H,33,34)
• InChIKey: GCBVQHKMOGXOTI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (CID 6140973) is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.

What is the SMILES notation for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The canonical SMILES for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate is Cc1ccccc1COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)cc1.

What is the InChIKey of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The InChIKey is GCBVQHKMOGXOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-20-6-2-3-7-22(20)18-36-23-11-9-21(10-12-23)27(33)25-26(24-8-4-17-37-24)32(29(35)28(25)34)15-5-14-31-16-13-30-19-31/h2-4,6-13,16-17,19,26H,5,14-15,18H2,1H3,(H,33,34).

What are the key properties of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 513.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 6140973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).