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

C24H19NO5S — CID 108622990

IUPAC(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccs2)cc1
InChIInChI=1S/C24H19NO5S/c1-14-4-7-16(8-5-14)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-6-9-17-18(13-15)30-11-10-29-17/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-
InChIKeyGOFVLGUJWLMAGY-XDOYNYLZSA-N
MW433.49 g/mol
LogP4.45
Rot. Bonds3

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

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622990) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622990
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccs2)cc1
InChIInChI=1S/C24H19NO5S/c1-14-4-7-16(8-5-14)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-6-9-17-18(13-15)30-11-10-29-17/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-
InChIKeyGOFVLGUJWLMAGY-XDOYNYLZSA-N
XLogP4.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.45
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-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623425
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587989
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618940
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622616
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622324
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623059
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722022
(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-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622990) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is GOFVLGUJWLMAGY-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-14-4-7-16(8-5-14)25-21(19-3-2-12-31-19)20(23(27)24(25)28)22(26)15-6-9-17-18(13-15)30-11-10-29-17/h2-9,12-13,21,26H,10-11H2,1H3/b22-20-.
What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 433.49 g/mol, XLogP of 4.45, 3 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-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).