3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C23H17F3N2O2S — CID 110555436

IUPAC3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C23H17F3N2O2S/c1-2-27(16-7-4-3-5-8-16)20-19(18-9-6-14-31-18)21(29)28(22(20)30)17-12-10-15(11-13-17)23(24,25)26/h3-14H,2H2,1H3
InChIKeyUUZDNTKUOQFRFH-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.58
Rot. Bonds5

About 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110555436) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110555436
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCCN(C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C23H17F3N2O2S/c1-2-27(16-7-4-3-5-8-16)20-19(18-9-6-14-31-18)21(29)28(22(20)30)17-12-10-15(11-13-17)23(24,25)26/h3-14H,2H2,1H3
InChIKeyUUZDNTKUOQFRFH-UHFFFAOYSA-N
XLogP5.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110555436) is 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CCN(C1=C(c2cccs2)C(=O)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is UUZDNTKUOQFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-2-27(16-7-4-3-5-8-16)20-19(18-9-6-14-31-18)21(29)28(22(20)30)17-12-10-15(11-13-17)23(24,25)26/h3-14H,2H2,1H3.
What are the key properties of 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 442.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110555436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).