3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C24H22FN3O2S — CID 110591504

IUPAC3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H22FN3O2S/c1-3-27(4-2)17-13-11-16(12-14-17)26-22-21(20-10-7-15-31-20)23(29)28(24(22)30)19-9-6-5-8-18(19)25/h5-15,26H,3-4H2,1-2H3
InChIKeyLPRDCHGWMZYNLD-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.13
Rot. Bonds7

About 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591504) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591504
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H22FN3O2S/c1-3-27(4-2)17-13-11-16(12-14-17)26-22-21(20-10-7-15-31-20)23(29)28(24(22)30)19-9-6-5-8-18(19)25/h5-15,26H,3-4H2,1-2H3
InChIKeyLPRDCHGWMZYNLD-UHFFFAOYSA-N
XLogP5.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.13
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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Related Compounds

1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528
1-[4-(diethylamino)phenyl]-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590404
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590417
1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591405
1-(3-butoxypropyl)-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591146
1-(2-chlorophenyl)-3-[4-(diethylamino)anilino]-4-phenylpyrrole-2,5-dione
CID 110596218
3-(4-ethoxyanilino)-1-naphthalen-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592009
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591504) is 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3cccs3)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LPRDCHGWMZYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-3-27(4-2)17-13-11-16(12-14-17)26-22-21(20-10-7-15-31-20)23(29)28(24(22)30)19-9-6-5-8-18(19)25/h5-15,26H,3-4H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).