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

C26H20N2O3S — CID 110576191

IUPAC4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-17(2)31-21-14-10-19(11-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-8-18(16-27)9-13-20/h3-15,17H,1-2H3
InChIKeyINCQGDQKYSVNBR-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.42
Rot. Bonds6

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

4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile (PubChem CID 110576191) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
PubChem CID110576191
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O3S/c1-17(2)31-21-14-10-19(11-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-8-18(16-27)9-13-20/h3-15,17H,1-2H3
InChIKeyINCQGDQKYSVNBR-UHFFFAOYSA-N
XLogP5.42
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile (CID 110576191) is 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile is CC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?
The InChIKey is INCQGDQKYSVNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-17(2)31-21-14-10-19(11-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-8-18(16-27)9-13-20/h3-15,17H,1-2H3.
What are the key properties of 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile?
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110576191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).