(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H23NO3S — CID 108623264

IUPAC(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccs2)cc1
InChIInChI=1S/C25H23NO3S/c1-4-17-8-10-18(11-9-17)23(27)21-22(20-6-5-13-30-20)26(25(29)24(21)28)19-12-7-15(2)14-16(19)3/h5-14,22,27H,4H2,1-3H3/b23-21-
InChIKeyILKMXBMAEJYARP-LNVKXUELSA-N
MW417.53 g/mol
LogP5.55
Rot. Bonds4

About (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623264) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623264
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccs2)cc1
InChIInChI=1S/C25H23NO3S/c1-4-17-8-10-18(11-9-17)23(27)21-22(20-6-5-13-30-20)26(25(29)24(21)28)19-12-7-15(2)14-16(19)3/h5-14,22,27H,4H2,1-3H3/b23-21-
InChIKeyILKMXBMAEJYARP-LNVKXUELSA-N
XLogP5.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.55
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587954
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623192
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623262
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6105041
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623264) is (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)cc3C)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ILKMXBMAEJYARP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-4-17-8-10-18(11-9-17)23(27)21-22(20-6-5-13-30-20)26(25(29)24(21)28)19-12-7-15(2)14-16(19)3/h5-14,22,27H,4H2,1-3H3/b23-21-.
What are the key properties of (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 417.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).