1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C26H26N2O3S — CID 110591876

IUPAC1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C26H26N2O3S/c1-5-31-20-10-7-6-9-19(20)27-23-22(21-11-8-16-32-21)24(29)28(25(23)30)18-14-12-17(13-15-18)26(2,3)4/h6-16,27H,5H2,1-4H3
InChIKeyUXFHOKUTKXTEHR-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.84
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591876) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591876
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C26H26N2O3S/c1-5-31-20-10-7-6-9-19(20)27-23-22(21-11-8-16-32-21)24(29)28(25(23)30)18-14-12-17(13-15-18)26(2,3)4/h6-16,27H,5H2,1-4H3
InChIKeyUXFHOKUTKXTEHR-UHFFFAOYSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591818
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395
3-(2-ethoxyanilino)-1-(3-ethoxypropyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591181
3-(2-ethoxyanilino)-1,4-diphenylpyrrole-2,5-dione
CID 110595505
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591645
1-(4-tert-butylphenyl)-3-(3-chloro-4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591877
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(2-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110588143
4-[3-(4-ethoxyanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzonitrile
CID 110592298
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591425

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591876) is 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCOc1ccccc1NC1=C(c2cccs2)C(=O)N(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is UXFHOKUTKXTEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-5-31-20-10-7-6-9-19(20)27-23-22(21-11-8-16-32-21)24(29)28(25(23)30)18-14-12-17(13-15-18)26(2,3)4/h6-16,27H,5H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 446.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).