(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H19NO5S — CID 108622616

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccs2)cc1
InChIInChI=1S/C24H19NO5S/c1-29-17-7-5-16(6-8-17)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-4-9-18-14(13-15)10-11-30-18/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-
InChIKeyCXBYKBASVZLVEV-XDOYNYLZSA-N
MW433.49 g/mol
LogP4.32
Rot. Bonds4

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622616) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622616
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccs2)cc1
InChIInChI=1S/C24H19NO5S/c1-29-17-7-5-16(6-8-17)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-4-9-18-14(13-15)10-11-30-18/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-
InChIKeyCXBYKBASVZLVEV-XDOYNYLZSA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582269
(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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606580
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631970
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677347
methyl 3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665715
2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722801
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622581
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602606
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583657
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587263

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622616) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CXBYKBASVZLVEV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-29-17-7-5-16(6-8-17)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-4-9-18-14(13-15)10-11-30-18/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 433.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).