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

C19H18Cl2N2O3S — CID 108624148

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccs1
InChIInChI=1S/C19H18Cl2N2O3S/c1-22(2)7-8-23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)11-5-6-12(20)13(21)10-11/h3-6,9-10,16,24H,7-8H2,1-2H3/b17-15-
InChIKeyHBWRFYNZVCFJPW-ICFOKQHNSA-N
MW425.34 g/mol
LogP4.04
Rot. Bonds5

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

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624148) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624148
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccs1
InChIInChI=1S/C19H18Cl2N2O3S/c1-22(2)7-8-23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)11-5-6-12(20)13(21)10-11/h3-6,9-10,16,24H,7-8H2,1-2H3/b17-15-
InChIKeyHBWRFYNZVCFJPW-ICFOKQHNSA-N
XLogP4.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624139
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624541
(4Z)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641418
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6271480
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3709046
(5R)-1-[2-(diethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1236803
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624469
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 45099981
1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3153167
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624074

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624148) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccs1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is HBWRFYNZVCFJPW-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-22(2)7-8-23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)11-5-6-12(20)13(21)10-11/h3-6,9-10,16,24H,7-8H2,1-2H3/b17-15-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 425.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).