4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione

C24H22N2O4S — CID 91808261

IUPAC4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccc[n+]1[O-]
InChIInChI=1S/C24H22N2O4S/c1-24(2,3)22(28)19-20(17-7-4-5-13-25(17)30)26(23(29)21(19)27)16-11-9-15(10-12-16)18-8-6-14-31-18/h4-14,19-20H,1-3H3
InChIKeyUSYMWIOXJSMHKD-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.94
Rot. Bonds4

About 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808261) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808261
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccc[n+]1[O-]
InChIInChI=1S/C24H22N2O4S/c1-24(2,3)22(28)19-20(17-7-4-5-13-25(17)30)26(23(29)21(19)27)16-11-9-15(10-12-16)18-8-6-14-31-18/h4-14,19-20H,1-3H3
InChIKeyUSYMWIOXJSMHKD-UHFFFAOYSA-N
XLogP3.94
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione (CID 91808261) is 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccc[n+]1[O-].
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is USYMWIOXJSMHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-24(2,3)22(28)19-20(17-7-4-5-13-25(17)30)26(23(29)21(19)27)16-11-9-15(10-12-16)18-8-6-14-31-18/h4-14,19-20H,1-3H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 434.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-(1-oxidopyridin-1-ium-2-yl)-1-(4-thiophen-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).