1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C26H27N3O2S — CID 110590417

IUPAC1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H27N3O2S/c1-5-28(6-2)19-11-13-20(14-12-19)29-25(30)23(22-8-7-15-32-22)24(26(29)31)27-21-16-17(3)9-10-18(21)4/h7-16,27H,5-6H2,1-4H3
InChIKeyXQYYRTCTKQCAPE-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.61
Rot. Bonds7

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

1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590417) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590417
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C26H27N3O2S/c1-5-28(6-2)19-11-13-20(14-12-19)29-25(30)23(22-8-7-15-32-22)24(26(29)31)27-21-16-17(3)9-10-18(21)4/h7-16,27H,5-6H2,1-4H3
InChIKeyXQYYRTCTKQCAPE-UHFFFAOYSA-N
XLogP5.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.61
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

1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459
3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600289
1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552260
3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554981
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590417) is 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(Nc3cc(C)ccc3C)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is XQYYRTCTKQCAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-5-28(6-2)19-11-13-20(14-12-19)29-25(30)23(22-8-7-15-32-22)24(26(29)31)27-21-16-17(3)9-10-18(21)4/h7-16,27H,5-6H2,1-4H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 445.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).