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

C25H20N2O4S — CID 110576194

IUPAC4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=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
InChIKeyGHIVBWAIDWFVKY-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.16
Rot. Bonds7

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 Name4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
PubChem CID110576194
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxo-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=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
InChIKeyGHIVBWAIDWFVKY-UHFFFAOYSA-N
XLogP5.16
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.16
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 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).