1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

C22H23NO3S — CID 57251509

IUPAC1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(CCO)C(=O)C1=C(C)c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C22H23NO3S/c1-13(2)19-20(22(26)23(10-11-24)21(19)25)14(3)17-12-18(27-15(17)4)16-8-6-5-7-9-16/h5-9,12,24H,10-11H2,1-4H3
InChIKeyLVLUDEBMLAMYSZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.19
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 57251509) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID57251509
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(CCO)C(=O)C1=C(C)c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C22H23NO3S/c1-13(2)19-20(22(26)23(10-11-24)21(19)25)14(3)17-12-18(27-15(17)4)16-8-6-5-7-9-16/h5-9,12,24H,10-11H2,1-4H3
InChIKeyLVLUDEBMLAMYSZ-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 57251509) is 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(CCO)C(=O)C1=C(C)c1cc(-c2ccccc2)sc1C.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is LVLUDEBMLAMYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-13(2)19-20(22(26)23(10-11-24)21(19)25)14(3)17-12-18(27-15(17)4)16-8-6-5-7-9-16/h5-9,12,24H,10-11H2,1-4H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 57251509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).