3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C24H21NO4S — CID 110575996

IUPAC3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H21NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h3-14,16H,15H2,1-2H3
InChIKeyFRDSMKBTOXAADV-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.28
Rot. Bonds7

About 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575996) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575996
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H21NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h3-14,16H,15H2,1-2H3
InChIKeyFRDSMKBTOXAADV-UHFFFAOYSA-N
XLogP5.28
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.28
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-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575872
4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576194
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576269
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551675
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110558205
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-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547260
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554565

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575996) is 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is FRDSMKBTOXAADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h3-14,16H,15H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 419.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).