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

C26H25N3O2S — CID 110591692

IUPAC1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C26H25N3O2S/c1-17-7-8-18(2)21(16-17)29-25(30)23(22-6-5-15-32-22)24(26(29)31)27-19-9-11-20(12-10-19)28-13-3-4-14-28/h5-12,15-16,27H,3-4,13-14H2,1-2H3
InChIKeyAXNNALAQFNXADQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.36
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591692) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591692
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)c1
InChIInChI=1S/C26H25N3O2S/c1-17-7-8-18(2)21(16-17)29-25(30)23(22-6-5-15-32-22)24(26(29)31)27-19-9-11-20(12-10-19)28-13-3-4-14-28/h5-12,15-16,27H,3-4,13-14H2,1-2H3
InChIKeyAXNNALAQFNXADQ-UHFFFAOYSA-N
XLogP5.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591692) is 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(Nc3ccc(N4CCCC4)cc3)=C(c3cccs3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is AXNNALAQFNXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-7-8-18(2)21(16-17)29-25(30)23(22-6-5-15-32-22)24(26(29)31)27-19-9-11-20(12-10-19)28-13-3-4-14-28/h5-12,15-16,27H,3-4,13-14H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 443.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(4-pyrrolidin-1-ylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).