4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile

C25H20N2O4S — CID 110576194

About 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile

4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile (PubChem CID 110576194) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
• PubChem CID: 110576194
• Molecular Formula: C25H20N2O4S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.11
• IUPAC Name: 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
• SMILES: CC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
• InChI: InChI=1S/C25H20N2O4S/c1-16(2)31-20-11-7-18(8-12-20)22-23(32-15-21-4-3-13-30-21)25(29)27(24(22)28)19-9-5-17(14-26)6-10-19/h3-13,16H,15H2,1-2H3
• InChIKey: GHIVBWAIDWFVKY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?

The IUPAC name of 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile (CID 110576194) is 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?

The canonical SMILES for 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile is CC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.

What is the InChIKey of 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?

The InChIKey is GHIVBWAIDWFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-16(2)31-20-11-7-18(8-12-20)22-23(32-15-21-4-3-13-30-21)25(29)27(24(22)28)19-9-5-17(14-26)6-10-19/h3-13,16H,15H2,1-2H3.

What are the key properties of 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?

4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile has a molecular weight of 444.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110576194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).