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

C25H21NO5S — CID 108678061

IUPACpropan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)c1
InChIInChI=1S/C25H21NO5S/c1-15(2)31-25(30)17-10-6-11-18(14-17)26-21(16-8-4-3-5-9-16)20(23(28)24(26)29)22(27)19-12-7-13-32-19/h3-15,21,28H,1-2H3
InChIKeyYNUOQUFBNXGGSN-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.10
Rot. Bonds6

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

propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (PubChem CID 108678061) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
PubChem CID108678061
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Namepropan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)c1
InChIInChI=1S/C25H21NO5S/c1-15(2)31-25(30)17-10-6-11-18(14-17)26-21(16-8-4-3-5-9-16)20(23(28)24(26)29)22(27)19-12-7-13-32-19/h3-15,21,28H,1-2H3
InChIKeyYNUOQUFBNXGGSN-UHFFFAOYSA-N
XLogP5.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylphenyl)-4-hydroxy-1-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108649163
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
propan-2-yl 3-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673244
4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile
CID 108639435
2-(4-ethylphenyl)-4-hydroxy-1-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108683686
propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673221
(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
propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
CID 108674135
propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678104
ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
CID 45128892
2-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700482
1-(4-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108618583

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate (CID 108678061) is propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)c1.
What is the InChIKey of propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is YNUOQUFBNXGGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-15(2)31-25(30)17-10-6-11-18(14-17)26-21(16-8-4-3-5-9-16)20(23(28)24(26)29)22(27)19-12-7-13-32-19/h3-15,21,28H,1-2H3.
What are the key properties of propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate?
propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).