(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione

C21H21NO2S — CID 13007002

IUPAC(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccccc2)C(=O)/C1=C(/C)c1cc(C)sc1C
InChIInChI=1S/C21H21NO2S/c1-12(2)18-19(14(4)17-11-13(3)25-15(17)5)21(24)22(20(18)23)16-9-7-6-8-10-16/h6-11H,1-5H3/b19-14-
InChIKeyONCQVAYVPJOEMI-RGEXLXHISA-N
MW351.47 g/mol
LogP5.05
Rot. Bonds2

About (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione

(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 13007002) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID13007002
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccccc2)C(=O)/C1=C(/C)c1cc(C)sc1C
InChIInChI=1S/C21H21NO2S/c1-12(2)18-19(14(4)17-11-13(3)25-15(17)5)21(24)22(20(18)23)16-9-7-6-8-10-16/h6-11H,1-5H3/b19-14-
InChIKeyONCQVAYVPJOEMI-RGEXLXHISA-N
XLogP5.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 13007002) is (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(c2ccccc2)C(=O)/C1=C(/C)c1cc(C)sc1C.
What is the InChIKey of (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is ONCQVAYVPJOEMI-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21NO2S/c1-12(2)18-19(14(4)17-11-13(3)25-15(17)5)21(24)22(20(18)23)16-9-7-6-8-10-16/h6-11H,1-5H3/b19-14-.
What are the key properties of (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione?
(3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 351.47 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(2,5-dimethylthiophen-3-yl)ethylidene]-1-phenyl-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 13007002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).