2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile

C25H20N2O3S — CID 58366083

IUPAC2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C#N
InChIInChI=1S/C25H20N2O3S/c1-15(2)23(28)21-22(20-6-4-3-5-17(20)13-26)27(25(30)24(21)29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,22,29H,1-2H3
InChIKeySWIGOUYCYPCCGB-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.41
Rot. Bonds5

About 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile

2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile (PubChem CID 58366083) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile
PubChem CID58366083
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C#N
InChIInChI=1S/C25H20N2O3S/c1-15(2)23(28)21-22(20-6-4-3-5-17(20)13-26)27(25(30)24(21)29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,22,29H,1-2H3
InChIKeySWIGOUYCYPCCGB-UHFFFAOYSA-N
XLogP5.41
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile?
The IUPAC name of 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile (CID 58366083) is 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile?
The canonical SMILES for 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C#N.
What is the InChIKey of 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile?
The InChIKey is SWIGOUYCYPCCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-15(2)23(28)21-22(20-6-4-3-5-17(20)13-26)27(25(30)24(21)29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,22,29H,1-2H3.
What are the key properties of 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile?
2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile has a molecular weight of 428.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 58366083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).