1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

C25H25N3O2S — CID 110590769

IUPAC1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-27(4-2)20-14-12-19(13-15-20)26-23-22(21-11-8-16-31-21)24(29)28(25(23)30)17-18-9-6-5-7-10-18/h5-16,26H,3-4,17H2,1-2H3
InChIKeyVRQGUBHQIIXSSZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.99
Rot. Bonds8

About 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590769) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590769
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H25N3O2S/c1-3-27(4-2)20-14-12-19(13-15-20)26-23-22(21-11-8-16-31-21)24(29)28(25(23)30)17-18-9-6-5-7-10-18/h5-16,26H,3-4,17H2,1-2H3
InChIKeyVRQGUBHQIIXSSZ-UHFFFAOYSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
3-(4-ethoxyanilino)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590622
3-(4-ethoxyanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590755
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
3-(3,4-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591024
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584
3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110600562

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590769) is 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VRQGUBHQIIXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-27(4-2)20-14-12-19(13-15-20)26-23-22(21-11-8-16-31-21)24(29)28(25(23)30)17-18-9-6-5-7-10-18/h5-16,26H,3-4,17H2,1-2H3.
What are the key properties of 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 431.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).