1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16F2N2O2S — CID 110592374

IUPAC1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C22H16F2N2O2S/c1-2-13-5-7-14(8-6-13)25-20-19(18-4-3-11-29-18)21(27)26(22(20)28)15-9-10-16(23)17(24)12-15/h3-12,25H,2H2,1H3
InChIKeyPCYQRSPKQOPBNS-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.99
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592374) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592374
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C22H16F2N2O2S/c1-2-13-5-7-14(8-6-13)25-20-19(18-4-3-11-29-18)21(27)26(22(20)28)15-9-10-16(23)17(24)12-15/h3-12,25H,2H2,1H3
InChIKeyPCYQRSPKQOPBNS-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
1-(3-chloro-4-fluorophenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591771
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585781
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592247
3-(3-ethoxyanilino)-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591621
1-(2,4-dimethoxyphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591929
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591939
1-(4-butylphenyl)-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591678
1-benzyl-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590782
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
1-(3,5-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591487
1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592194

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592374) is 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is CCc1ccc(NC2=C(c3cccs3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is PCYQRSPKQOPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c1-2-13-5-7-14(8-6-13)25-20-19(18-4-3-11-29-18)21(27)26(22(20)28)15-9-10-16(23)17(24)12-15/h3-12,25H,2H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 410.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).