1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C23H21N3O3S — CID 110590435

IUPAC1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H21N3O3S/c1-25(2)16-8-10-17(11-9-16)26-22(27)20(19-5-4-14-30-19)21(23(26)28)24-15-6-12-18(29-3)13-7-15/h4-14,24H,1-3H3
InChIKeyZNIPYPKHJLLFKB-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.22
Rot. Bonds6

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

1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110590435) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110590435
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H21N3O3S/c1-25(2)16-8-10-17(11-9-16)26-22(27)20(19-5-4-14-30-19)21(23(26)28)24-15-6-12-18(29-3)13-7-15/h4-14,24H,1-3H3
InChIKeyZNIPYPKHJLLFKB-UHFFFAOYSA-N
XLogP4.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591552
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599755
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590324
3-(3,5-dimethoxyanilino)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591778
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
1-(2,3-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592498
1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591405
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110590435) is 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is ZNIPYPKHJLLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-25(2)16-8-10-17(11-9-16)26-22(27)20(19-5-4-14-30-19)21(23(26)28)24-15-6-12-18(29-3)13-7-15/h4-14,24H,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 419.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110590435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).