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

C24H21NO3S — CID 110578268

IUPAC3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c(C)c1
InChIInChI=1S/C24H21NO3S/c1-16-10-11-20(17(2)13-16)21-22(29-15-18-7-4-3-5-8-18)24(27)25(23(21)26)14-19-9-6-12-28-19/h3-13H,14-15H2,1-2H3
InChIKeyOPTRVOXPARRPSN-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.11
Rot. Bonds6

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

3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110578268) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110578268
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c(C)c1
InChIInChI=1S/C24H21NO3S/c1-16-10-11-20(17(2)13-16)21-22(29-15-18-7-4-3-5-8-18)24(27)25(23(21)26)14-19-9-6-12-28-19/h3-13H,14-15H2,1-2H3
InChIKeyOPTRVOXPARRPSN-UHFFFAOYSA-N
XLogP5.11
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.11
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

3-(2,4-dimethylphenyl)-4-ethylsulfanyl-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578265
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110578260
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579459
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584853
1-(furan-2-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572160
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (CID 110578268) is 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c(C)c1.
What is the InChIKey of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is OPTRVOXPARRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16-10-11-20(17(2)13-16)21-22(29-15-18-7-4-3-5-8-18)24(27)25(23(21)26)14-19-9-6-12-28-19/h3-13H,14-15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 403.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).