(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C20H22N2O3S — CID 108662904

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C20H22N2O3S/c1-13-9-12-26-19(13)16-15(17(23)14-7-5-4-6-8-14)18(24)20(25)22(16)11-10-21(2)3/h4-9,12,16,23H,10-11H2,1-3H3/b17-15-
InChIKeyVLIMUMQIMQBOCS-ICFOKQHNSA-N
MW370.47 g/mol
LogP3.04
Rot. Bonds5

About (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108662904) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108662904
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCN(C)C
InChIInChI=1S/C20H22N2O3S/c1-13-9-12-26-19(13)16-15(17(23)14-7-5-4-6-8-14)18(24)20(25)22(16)11-10-21(2)3/h4-9,12,16,23H,10-11H2,1-3H3/b17-15-
InChIKeyVLIMUMQIMQBOCS-ICFOKQHNSA-N
XLogP3.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.04
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)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662833
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662732
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662898
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662861
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662963
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662917
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3131291
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
(4E,5R)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5435648
(5R)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7252697

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108662904) is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1CCN(C)C.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is VLIMUMQIMQBOCS-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-9-12-26-19(13)16-15(17(23)14-7-5-4-6-8-14)18(24)20(25)22(16)11-10-21(2)3/h4-9,12,16,23H,10-11H2,1-3H3/b17-15-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 370.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).