1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C25H23N3O3S — CID 110591552

IUPAC1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-20-12-10-19(11-13-20)28-24(29)22(21-5-4-16-32-21)23(25(28)30)26-17-6-8-18(9-7-17)27-14-2-3-15-27/h4-13,16,26H,2-3,14-15H2,1H3
InChIKeyXGBUNZQPECQPGB-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.75
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591552) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591552
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-31-20-12-10-19(11-13-20)28-24(29)22(21-5-4-16-32-21)23(25(28)30)26-17-6-8-18(9-7-17)27-14-2-3-15-27/h4-13,16,26H,2-3,14-15H2,1H3
InChIKeyXGBUNZQPECQPGB-UHFFFAOYSA-N
XLogP4.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.75
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-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590435
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591692
3-[4-(4-ethylpiperazin-1-yl)anilino]-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591782
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
1-(2,3-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592498
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-(4-methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1-phenylpyrrole-2,5-dione
CID 110593504
3-(3-methoxyanilino)-1-(4-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592076
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(3-methoxyanilino)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592254

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591552) is 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is XGBUNZQPECQPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-31-20-12-10-19(11-13-20)28-24(29)22(21-5-4-16-32-21)23(25(28)30)26-17-6-8-18(9-7-17)27-14-2-3-15-27/h4-13,16,26H,2-3,14-15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 445.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).