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

C22H21NO6S — CID 2945434

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2cccs2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO6S/c24-20(13-5-6-15-16(11-13)29-9-8-28-15)18-19(17-4-2-10-30-17)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,10-11,14,19,24H,1,3,7-9,12H2
InChIKeyMKIKQNGXBMMOBZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.12
Rot. Bonds4

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 2945434) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID2945434
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2cccs2)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO6S/c24-20(13-5-6-15-16(11-13)29-9-8-28-15)18-19(17-4-2-10-30-17)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,10-11,14,19,24H,1,3,7-9,12H2
InChIKeyMKIKQNGXBMMOBZ-UHFFFAOYSA-N
XLogP3.12
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.12
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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1033626
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108655903
(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
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623559
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
(5R)-5-(1,3-benzodioxol-5-yl)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 97037932
(5S)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308725
(5R)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27308728
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623573
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651349
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6028951
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4610038

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 2945434) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2cccs2)C1=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MKIKQNGXBMMOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c24-20(13-5-6-15-16(11-13)29-9-8-28-15)18-19(17-4-2-10-30-17)23(22(26)21(18)25)12-14-3-1-7-27-14/h2,4-6,10-11,14,19,24H,1,3,7-9,12H2.
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 427.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 2945434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).