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

C20H12F3NO3S2 — CID 110555444

IUPAC3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2cccs2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3NO3S2/c21-20(22,23)12-5-7-13(8-6-12)24-18(25)16(15-4-2-10-28-15)17(19(24)26)29-11-14-3-1-9-27-14/h1-10H,11H2
InChIKeyRNDZXXXVCOZHOR-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.58
Rot. Bonds5

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

3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110555444) has the molecular formula C20H12F3NO3S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110555444
Molecular FormulaC20H12F3NO3S2
Molecular Weight435.45 g/mol
Exact Mass435.02
IUPAC Name3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2cccs2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3NO3S2/c21-20(22,23)12-5-7-13(8-6-12)24-18(25)16(15-4-2-10-28-15)17(19(24)26)29-11-14-3-1-9-27-14/h1-10H,11H2
InChIKeyRNDZXXXVCOZHOR-UHFFFAOYSA-N
XLogP5.58
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110558205
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554033
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579459
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043
3-benzylsulfanyl-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562072
3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575872

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110555444) is 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2cccs2)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is RNDZXXXVCOZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3S2/c21-20(22,23)12-5-7-13(8-6-12)24-18(25)16(15-4-2-10-28-15)17(19(24)26)29-11-14-3-1-9-27-14/h1-10H,11H2.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 435.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110555444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).