4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile

C22H14N2O3S — CID 108639435

IUPAC4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)cc1
InChIInChI=1S/C22H14N2O3S/c23-13-14-8-10-16(11-9-14)24-19(15-5-2-1-3-6-15)18(21(26)22(24)27)20(25)17-7-4-12-28-17/h1-12,19,26H
InChIKeyFDVSZBIWMFSTEH-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.40
Rot. Bonds4

About 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile

4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108639435) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile
PubChem CID108639435
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)cc1
InChIInChI=1S/C22H14N2O3S/c23-13-14-8-10-16(11-9-14)24-19(15-5-2-1-3-6-15)18(21(26)22(24)27)20(25)17-7-4-12-28-17/h1-12,19,26H
InChIKeyFDVSZBIWMFSTEH-UHFFFAOYSA-N
XLogP4.40
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)-4-hydroxy-1-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108649163
1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108616422
1-(4-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108618583
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
4-hydroxy-1-phenyl-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108626146
1-(4-chlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108605032
4-[4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108674234
1-(4-chlorophenyl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108674930
4-hydroxy-1-(4-methylphenyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108626407
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108669712
propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
CID 108678061
(2R)-4-hydroxy-2-phenyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1307566

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile (CID 108639435) is 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)cc1.
What is the InChIKey of 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is FDVSZBIWMFSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c23-13-14-8-10-16(11-9-14)24-19(15-5-2-1-3-6-15)18(21(26)22(24)27)20(25)17-7-4-12-28-17/h1-12,19,26H.
What are the key properties of 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile?
4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 386.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108639435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).