(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H25ClN2O5S — CID 108624074

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccs2)c(OC)cc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-24(2)8-6-9-25-19(17-7-5-10-31-17)18(21(27)22(25)28)20(26)13-11-16(30-4)14(23)12-15(13)29-3/h5,7,10-12,19,26H,6,8-9H2,1-4H3/b20-18+
InChIKeyRZDZFVFFSYNCKH-CZIZESTLSA-N
MW464.97 g/mol
LogP3.79
Rot. Bonds8

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624074) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624074
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccs2)c(OC)cc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-24(2)8-6-9-25-19(17-7-5-10-31-17)18(21(27)22(25)28)20(26)13-11-16(30-4)14(23)12-15(13)29-3/h5,7,10-12,19,26H,6,8-9H2,1-4H3/b20-18+
InChIKeyRZDZFVFFSYNCKH-CZIZESTLSA-N
XLogP3.79
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.79
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

(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624002
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662831
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 73264025
(5S)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 28836634
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108691966
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662917
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612615
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617518
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624139
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108693259

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624074) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccs2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is RZDZFVFFSYNCKH-CZIZESTLSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-24(2)8-6-9-25-19(17-7-5-10-31-17)18(21(27)22(25)28)20(26)13-11-16(30-4)14(23)12-15(13)29-3/h5,7,10-12,19,26H,6,8-9H2,1-4H3/b20-18+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 464.97 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).