3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C25H19F2NO2S — CID 110550908

IUPAC3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C25H19F2NO2S/c1-15-8-9-18(12-16(15)2)22-23(31-14-17-6-4-3-5-7-17)25(30)28(24(22)29)21-13-19(26)10-11-20(21)27/h3-13H,14H2,1-2H3
InChIKeyFMJIEEXRHRNGJN-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.80
Rot. Bonds5

About 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550908) has the molecular formula C25H19F2NO2S and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110550908
Molecular FormulaC25H19F2NO2S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C25H19F2NO2S/c1-15-8-9-18(12-16(15)2)22-23(31-14-17-6-4-3-5-7-17)25(30)28(24(22)29)21-13-19(26)10-11-20(21)27/h3-13H,14H2,1-2H3
InChIKeyFMJIEEXRHRNGJN-UHFFFAOYSA-N
XLogP5.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110550906
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
3-chloro-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582201
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110550773
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110548667

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550908) is 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C.
What is the InChIKey of 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is FMJIEEXRHRNGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO2S/c1-15-8-9-18(12-16(15)2)22-23(31-14-17-6-4-3-5-7-17)25(30)28(24(22)29)21-13-19(26)10-11-20(21)27/h3-13H,14H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 435.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).