(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H28N2O5S — CID 45099981

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1cccs1
InChIInChI=1S/C23H28N2O5S/c1-5-24(6-2)11-12-25-20(18-8-7-13-31-18)19(22(27)23(25)28)21(26)15-9-10-16(29-3)17(14-15)30-4/h7-10,13-14,20,26H,5-6,11-12H2,1-4H3/b21-19-
InChIKeyDAYKRVPIXBZRAP-VZCXRCSSSA-N
MW444.55 g/mol
LogP3.53
Rot. Bonds9

About (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 45099981) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID45099981
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1cccs1
InChIInChI=1S/C23H28N2O5S/c1-5-24(6-2)11-12-25-20(18-8-7-13-31-18)19(22(27)23(25)28)21(26)15-9-10-16(29-3)17(14-15)30-4/h7-10,13-14,20,26H,5-6,11-12H2,1-4H3/b21-19-
InChIKeyDAYKRVPIXBZRAP-VZCXRCSSSA-N
XLogP3.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.53
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'}

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Related Compounds

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5438733
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 28604526
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1236803
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18812061
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624449
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6271480
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624469
1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3795095
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3709046
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624292
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620260
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624445

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 45099981) is (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(OC)c2)C1c1cccs1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is DAYKRVPIXBZRAP-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-24(6-2)11-12-25-20(18-8-7-13-31-18)19(22(27)23(25)28)21(26)15-9-10-16(29-3)17(14-15)30-4/h7-10,13-14,20,26H,5-6,11-12H2,1-4H3/b21-19-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 444.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 45099981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).