(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H24N2O5S — CID 110277419

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)C(c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O5S/c26-21(15-5-6-16-17(14-15)30-12-11-29-16)19-20(18-4-3-13-31-18)25(23(28)22(19)27)10-9-24-7-1-2-8-24/h3-6,13-14,20,26H,1-2,7-12H2/b21-19+
InChIKeyQKMVWJLHIQGTSJ-XUTLUUPISA-N
MW440.52 g/mol
LogP3.04
Rot. Bonds5

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 110277419) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID110277419
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)C(c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N2O5S/c26-21(15-5-6-16-17(14-15)30-12-11-29-16)19-20(18-4-3-13-31-18)25(23(28)22(19)27)10-9-24-7-1-2-8-24/h3-6,13-14,20,26H,1-2,7-12H2/b21-19+
InChIKeyQKMVWJLHIQGTSJ-XUTLUUPISA-N
XLogP3.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.04
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'}

Analyze (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945434
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2945734
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1033740
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277408
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3471264
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98325422
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623425
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277404
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3631353
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622990
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277575
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447628

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 110277419) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCCC2)C(c2cccs2)/C1=C(\O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is QKMVWJLHIQGTSJ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24N2O5S/c26-21(15-5-6-16-17(14-15)30-12-11-29-16)19-20(18-4-3-13-31-18)25(23(28)22(19)27)10-9-24-7-1-2-8-24/h3-6,13-14,20,26H,1-2,7-12H2/b21-19+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).