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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Related Compounds

2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365495
4-hydroxy-2-[2-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365663
4-hydroxy-2-(2-methoxy-3-pyridinyl)-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365608
2-[2-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365611
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-(4-phenylphenyl)-2H-pyrrol-5-one
CID 58366118
4-hydroxy-2-(2-methoxyphenyl)-3-(2-methylpropanoyl)-1-[4-(1,3-thiazol-4-yl)phenyl]-2H-pyrrol-5-one
CID 58365528
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365364
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58366143
4-hydroxy-2-[2-(methoxymethyl)phenyl]-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-2-yl)phenyl]-2H-pyrrol-5-one
CID 58366047
1-(3,5-difluorophenyl)-2-(2-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 51111378
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)-3-pyridinyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365849
methyl (2S)-2-[[2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-5-oxo-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-4-yl]oxy]-2-phenylpropanoate
CID 143962947

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).