5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione

C28H29NO5S — CID 91808499

IUPAC5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)cs1
InChIInChI=1S/C28H29NO5S/c1-17(2)14-23(31)25-26(22-6-4-5-7-24(22)34-13-12-30)29(28(33)27(25)32)21-10-8-19(9-11-21)20-15-18(3)35-16-20/h4-11,15-17,25-26,30H,12-14H2,1-3H3
InChIKeyCFQMAXKBAWBIDJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.98
Rot. Bonds9

About 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione

5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808499) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808499
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)cs1
InChIInChI=1S/C28H29NO5S/c1-17(2)14-23(31)25-26(22-6-4-5-7-24(22)34-13-12-30)29(28(33)27(25)32)21-10-8-19(9-11-21)20-15-18(3)35-16-20/h4-11,15-17,25-26,30H,12-14H2,1-3H3
InChIKeyCFQMAXKBAWBIDJ-UHFFFAOYSA-N
XLogP4.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808503
5-[2-(2-methoxyethoxy)phenyl]-4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808395
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808471
4-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808535
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808451
4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808457
(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808481
1-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(3-methylbutanoyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 91808530
5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrrolidine-2,3-dione
CID 91808542
4-(3-methylbutanoyl)-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808470
4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
CID 91808247
(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808344

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808499) is 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione is Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OCCO)cc2)cs1.
What is the InChIKey of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is CFQMAXKBAWBIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-17(2)14-23(31)25-26(22-6-4-5-7-24(22)34-13-12-30)29(28(33)27(25)32)21-10-8-19(9-11-21)20-15-18(3)35-16-20/h4-11,15-17,25-26,30H,12-14H2,1-3H3.
What are the key properties of 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione?
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 491.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).