5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

C25H24N2O4S — CID 91808334

IUPAC5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H24N2O4S/c1-15(2)23(28)21-22(19-5-4-11-26-20(19)13-31-3)27(25(30)24(21)29)18-8-6-16(7-9-18)17-10-12-32-14-17/h4-12,14-15,21-22H,13H2,1-3H3
InChIKeyXKJJXLWTHLAQBT-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.45
Rot. Bonds7

About 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808334) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808334
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H24N2O4S/c1-15(2)23(28)21-22(19-5-4-11-26-20(19)13-31-3)27(25(30)24(21)29)18-8-6-16(7-9-18)17-10-12-32-14-17/h4-12,14-15,21-22H,13H2,1-3H3
InChIKeyXKJJXLWTHLAQBT-UHFFFAOYSA-N
XLogP4.45
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808481
4-(3,3-dimethylbutanoyl)-5-[2-(2-methoxyethoxy)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808576
5-(4-fluoro-2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808453
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365849
5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808395
5-[2-(methoxymethyl)phenyl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-(2-methylpropanoyl)pyrrolidine-2,3-dione
CID 91808438
4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808457
5-[2-(methoxymethyl)phenyl]-1-[4-(5-methyl-1,2-oxazol-3-yl)phenyl]-4-(2-methylpropanoyl)pyrrolidine-2,3-dione
CID 91808571
4-hydroxy-2-(2-methoxy-3-pyridinyl)-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365608
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808269

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (CID 91808334) is 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is COCc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XKJJXLWTHLAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15(2)23(28)21-22(19-5-4-11-26-20(19)13-31-3)27(25(30)24(21)29)18-8-6-16(7-9-18)17-10-12-32-14-17/h4-12,14-15,21-22H,13H2,1-3H3.
What are the key properties of 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethyl)-3-pyridinyl]-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).