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

C21H12F3NO2S2 — CID 110554086

IUPAC3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F3NO2S2/c22-21(23,24)13-6-4-7-14(12-13)25-19(26)17(16-10-5-11-28-16)18(20(25)27)29-15-8-2-1-3-9-15/h1-12H
InChIKeyXQCMUIHMXVOYBX-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.84
Rot. Bonds4

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

3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110554086) has the molecular formula C21H12F3NO2S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110554086
Molecular FormulaC21H12F3NO2S2
Molecular Weight431.46 g/mol
Exact Mass431.03
IUPAC Name3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(Sc2ccccc2)=C(c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F3NO2S2/c22-21(23,24)13-6-4-7-14(12-13)25-19(26)17(16-10-5-11-28-16)18(20(25)27)29-15-8-2-1-3-9-15/h1-12H
InChIKeyXQCMUIHMXVOYBX-UHFFFAOYSA-N
XLogP5.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544764
3-(2-methoxyphenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110566783
4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
CID 110554649
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
3-phenyl-4-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562068
3-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591466
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110554086) is 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(Sc2ccccc2)=C(c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is XQCMUIHMXVOYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2S2/c22-21(23,24)13-6-4-7-14(12-13)25-19(26)17(16-10-5-11-28-16)18(20(25)27)29-15-8-2-1-3-9-15/h1-12H.
What are the key properties of 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 431.46 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110554086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).