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

C25H23NO5S — CID 110575872

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-16(2)31-20-10-6-17(7-11-20)22-23(32-15-21-5-4-14-30-21)25(28)26(24(22)27)18-8-12-19(29-3)13-9-18/h4-14,16H,15H2,1-3H3
InChIKeyNHRBJZNOKPBSIY-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.29
Rot. Bonds8

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

3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575872) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575872
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-16(2)31-20-10-6-17(7-11-20)22-23(32-15-21-5-4-14-30-21)25(28)26(24(22)27)18-8-12-19(29-3)13-9-18/h4-14,16H,15H2,1-3H3
InChIKeyNHRBJZNOKPBSIY-UHFFFAOYSA-N
XLogP5.29
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575996
4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576194
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110558205
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576269
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551675
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
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
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576324

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575872) is 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccc(OC(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is NHRBJZNOKPBSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-16(2)31-20-10-6-17(7-11-20)22-23(32-15-21-5-4-14-30-21)25(28)26(24(22)27)18-8-12-19(29-3)13-9-18/h4-14,16H,15H2,1-3H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).