4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H29ClN2O4S — CID 3709046

IUPAC4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2cccs2)cc1Cl
InChIInChI=1S/C24H29ClN2O4S/c1-4-26(5-2)12-8-13-27-21(19-9-7-14-32-19)20(23(29)24(27)30)22(28)16-10-11-18(31-6-3)17(25)15-16/h7,9-11,14-15,21,28H,4-6,8,12-13H2,1-3H3
InChIKeyPCJOVSYFDUZKBN-UHFFFAOYSA-N
MW477.03 g/mol
LogP4.95
Rot. Bonds10

About 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3709046) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID3709046
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2cccs2)cc1Cl
InChIInChI=1S/C24H29ClN2O4S/c1-4-26(5-2)12-8-13-27-21(19-9-7-14-32-19)20(23(29)24(27)30)22(28)16-10-11-18(31-6-3)17(25)15-16/h7,9-11,14-15,21,28H,4-6,8,12-13H2,1-3H3
InChIKeyPCJOVSYFDUZKBN-UHFFFAOYSA-N
XLogP4.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.95
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

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936752
1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3732372
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3152740
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 45099981
(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40897250
methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28662747
1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3153167
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2936226
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6187878
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621953
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3709046) is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2cccs2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PCJOVSYFDUZKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c1-4-26(5-2)12-8-13-27-21(19-9-7-14-32-19)20(23(29)24(27)30)22(28)16-10-11-18(31-6-3)17(25)15-16/h7,9-11,14-15,21,28H,4-6,8,12-13H2,1-3H3.
What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 477.03 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3709046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).