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

C24H22N2O3S — CID 108662493

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)c1
InChIInChI=1S/C24H22N2O3S/c1-14-6-7-15(2)18(11-14)21(27)19-20(23-16(3)8-10-30-23)26(24(29)22(19)28)13-17-5-4-9-25-12-17/h4-12,20,27H,13H2,1-3H3/b21-19+
InChIKeyUQQYQQXKDYJGCA-XUTLUUPISA-N
MW418.52 g/mol
LogP4.69
Rot. Bonds4

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

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108662493) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108662493
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)c1
InChIInChI=1S/C24H22N2O3S/c1-14-6-7-15(2)18(11-14)21(27)19-20(23-16(3)8-10-30-23)26(24(29)22(19)28)13-17-5-4-9-25-12-17/h4-12,20,27H,13H2,1-3H3/b21-19+
InChIKeyUQQYQQXKDYJGCA-XUTLUUPISA-N
XLogP4.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662486
(4E)-5-(3-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6123814
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662479
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266814
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108662612
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662530
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662478
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108662531
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651604
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108645398
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108662493) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UQQYQQXKDYJGCA-XUTLUUPISA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-14-6-7-15(2)18(11-14)21(27)19-20(23-16(3)8-10-30-23)26(24(29)22(19)28)13-17-5-4-9-25-12-17/h4-12,20,27H,13H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 418.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).