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

C22H25NO6S — CID 108621883

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccs2)c(OCC)c1
InChIInChI=1S/C22H25NO6S/c1-4-28-14-8-9-15(16(13-14)29-5-2)20(24)18-19(17-7-6-12-30-17)23(10-11-27-3)22(26)21(18)25/h6-9,12-13,19,24H,4-5,10-11H2,1-3H3/b20-18-
InChIKeyRJGWSMZGGHZESL-ZZEZOPTASA-N
MW431.51 g/mol
LogP3.61
Rot. Bonds9

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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108621883) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108621883
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccs2)c(OCC)c1
InChIInChI=1S/C22H25NO6S/c1-4-28-14-8-9-15(16(13-14)29-5-2)20(24)18-19(17-7-6-12-30-17)23(10-11-27-3)22(26)21(18)25/h6-9,12-13,19,24H,4-5,10-11H2,1-3H3/b20-18-
InChIKeyRJGWSMZGGHZESL-ZZEZOPTASA-N
XLogP3.61
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624203
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661454
(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 41043290
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618348
(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 7274603
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623527
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588741
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98344488
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588219
(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 27314576
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621874

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108621883) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)C2c2cccs2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is RJGWSMZGGHZESL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-28-14-8-9-15(16(13-14)29-5-2)20(24)18-19(17-7-6-12-30-17)23(10-11-27-3)22(26)21(18)25/h6-9,12-13,19,24H,4-5,10-11H2,1-3H3/b20-18-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 431.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108621883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).