5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

C25H22FNO4S — CID 91808453

IUPAC5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(F)ccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H22FNO4S/c1-14(2)23(28)21-22(19-9-6-17(26)12-20(19)31-3)27(25(30)24(21)29)18-7-4-15(5-8-18)16-10-11-32-13-16/h4-14,21-22H,1-3H3
InChIKeyGIWSWILVYLQLQK-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.06
Rot. Bonds6

About 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808453) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808453
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(F)ccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H22FNO4S/c1-14(2)23(28)21-22(19-9-6-17(26)12-20(19)31-3)27(25(30)24(21)29)18-7-4-15(5-8-18)16-10-11-32-13-16/h4-14,21-22H,1-3H3
InChIKeyGIWSWILVYLQLQK-UHFFFAOYSA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.06
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'}

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Related Compounds

(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808344
(5R)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808343
5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808334
4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808457
4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808535
(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808481
5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808395
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808269
4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808587
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
5-[2-(methoxymethyl)phenyl]-1-[4-(5-methyl-1,2-oxazol-3-yl)phenyl]-4-(2-methylpropanoyl)pyrrolidine-2,3-dione
CID 91808571
4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
CID 123785757

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (CID 91808453) is 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is COc1cc(F)ccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GIWSWILVYLQLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-14(2)23(28)21-22(19-9-6-17(26)12-20(19)31-3)27(25(30)24(21)29)18-7-4-15(5-8-18)16-10-11-32-13-16/h4-14,21-22H,1-3H3.
What are the key properties of 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).