N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide

C22H16FN3O3S — CID 110591939

IUPACN-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16FN3O3S/c1-13(27)24-15-8-10-17(11-9-15)26-21(28)19(18-3-2-12-30-18)20(22(26)29)25-16-6-4-14(23)5-7-16/h2-12,25H,1H3,(H,24,27)
InChIKeyVPPYQRUOAGGTII-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.24
Rot. Bonds5

About N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide (PubChem CID 110591939) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
PubChem CID110591939
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC NameN-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C22H16FN3O3S/c1-13(27)24-15-8-10-17(11-9-15)26-21(28)19(18-3-2-12-30-18)20(22(26)29)25-16-6-4-14(23)5-7-16/h2-12,25H,1H3,(H,24,27)
InChIKeyVPPYQRUOAGGTII-UHFFFAOYSA-N
XLogP4.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591952
N-[4-(2,5-dioxo-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554776
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
3-anilino-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592274
1-(4-bromophenyl)-3-(3-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592194
1-(2-ethoxyphenyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591429
1-(3,4-difluorophenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592374
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
3-(2,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591393
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590435

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide (CID 110591939) is N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
The InChIKey is VPPYQRUOAGGTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-13(27)24-15-8-10-17(11-9-15)26-21(28)19(18-3-2-12-30-18)20(22(26)29)25-16-6-4-14(23)5-7-16/h2-12,25H,1H3,(H,24,27).
What are the key properties of N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide?
N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 421.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluoroanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 110591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).