(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H24N2O4S — CID 108587038

IUPAC(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccs2)cc1C
InChIInChI=1S/C25H24N2O4S/c1-15-14-16(7-12-19(15)31-4)23(28)21-22(20-6-5-13-32-20)27(25(30)24(21)29)18-10-8-17(9-11-18)26(2)3/h5-14,22,28H,1-4H3/b23-21-
InChIKeyHONGXMRCZVERDW-LNVKXUELSA-N
MW448.54 g/mol
LogP4.76
Rot. Bonds5

About (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587038) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587038
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccs2)cc1C
InChIInChI=1S/C25H24N2O4S/c1-15-14-16(7-12-19(15)31-4)23(28)21-22(20-6-5-13-32-20)27(25(30)24(21)29)18-10-8-17(9-11-18)26(2)3/h5-14,22,28H,1-4H3/b23-21-
InChIKeyHONGXMRCZVERDW-LNVKXUELSA-N
XLogP4.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587042
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586980
4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671774
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597869
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586994
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623059
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586995
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622972
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622665
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622450

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587038) is (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccs2)cc1C.
What is the InChIKey of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is HONGXMRCZVERDW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-14-16(7-12-19(15)31-4)23(28)21-22(20-6-5-13-32-20)27(25(30)24(21)29)18-10-8-17(9-11-18)26(2)3/h5-14,22,28H,1-4H3/b23-21-.
What are the key properties of (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 448.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).