4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione

C24H27NO5S — CID 91808247

IUPAC4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OCCO)cc1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)22(28)19-20(17-7-5-6-8-18(17)30-14-13-26)25(23(29)21(19)27)15-9-11-16(31-4)12-10-15/h5-12,19-20,26H,13-14H2,1-4H3
InChIKeySUFJDWJGTMFJTQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.67
Rot. Bonds7

About 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808247) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
PubChem CID91808247
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OCCO)cc1
InChIInChI=1S/C24H27NO5S/c1-24(2,3)22(28)19-20(17-7-5-6-8-18(17)30-14-13-26)25(23(29)21(19)27)15-9-11-16(31-4)12-10-15/h5-12,19-20,26H,13-14H2,1-4H3
InChIKeySUFJDWJGTMFJTQ-UHFFFAOYSA-N
XLogP3.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione (CID 91808247) is 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione is CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccccc2OCCO)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SUFJDWJGTMFJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-24(2,3)22(28)19-20(17-7-5-6-8-18(17)30-14-13-26)25(23(29)21(19)27)15-9-11-16(31-4)12-10-15/h5-12,19-20,26H,13-14H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).