(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C23H25NO3S — CID 108663272

IUPAC(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2sccc2C)c1
InChIInChI=1S/C23H25NO3S/c1-13-8-9-14(2)17(12-13)20(25)18-19(22-15(3)10-11-28-22)24(23(27)21(18)26)16-6-4-5-7-16/h8-12,16,19,25H,4-7H2,1-3H3/b20-18+
InChIKeyPLMJCOMSXKLGPD-CZIZESTLSA-N
MW395.52 g/mol
LogP5.04
Rot. Bonds3

About (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108663272) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108663272
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2sccc2C)c1
InChIInChI=1S/C23H25NO3S/c1-13-8-9-14(2)17(12-13)20(25)18-19(22-15(3)10-11-28-22)24(23(27)21(18)26)16-6-4-5-7-16/h8-12,16,19,25H,4-7H2,1-3H3/b20-18+
InChIKeyPLMJCOMSXKLGPD-CZIZESTLSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-cyclopentyl-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663251
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662644
(4Z)-1-cyclopentyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663281
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617369
(4Z)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662682
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645535
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627552
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597239
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661890
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662684
(4Z)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663313
(4Z)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662650

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108663272) is (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2sccc2C)c1.
What is the InChIKey of (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PLMJCOMSXKLGPD-CZIZESTLSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-13-8-9-14(2)17(12-13)20(25)18-19(22-15(3)10-11-28-22)24(23(27)21(18)26)16-6-4-5-7-16/h8-12,16,19,25H,4-7H2,1-3H3/b20-18+.
What are the key properties of (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 395.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108663272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).