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

C25H23NO5S — CID 110576324

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-3-13-30-19-11-9-17(10-12-19)22-23(32-16-21-8-5-14-31-21)25(28)26(24(22)27)18-6-4-7-20(15-18)29-2/h4-12,14-15H,3,13,16H2,1-2H3
InChIKeyJVVMZKINDOSSQG-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.29
Rot. Bonds9

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

3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576324) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576324
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(OC)c3)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-3-13-30-19-11-9-17(10-12-19)22-23(32-16-21-8-5-14-31-21)25(28)26(24(22)27)18-6-4-7-20(15-18)29-2/h4-12,14-15H,3,13,16H2,1-2H3
InChIKeyJVVMZKINDOSSQG-UHFFFAOYSA-N
XLogP5.29
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576324) is 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JVVMZKINDOSSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-13-30-19-11-9-17(10-12-19)22-23(32-16-21-8-5-14-31-21)25(28)26(24(22)27)18-6-4-7-20(15-18)29-2/h4-12,14-15H,3,13,16H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.53 g/mol, XLogP of 5.29, 9 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-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).