2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

C24H27NO5S — CID 108722128

IUPAC2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C24H27NO5S/c1-14(2)12-18(26)20-21(19-6-5-11-31-19)25(23(28)22(20)27)17-9-7-16(8-10-17)24(29)30-13-15(3)4/h5-11,14-15,21,27H,12-13H2,1-4H3
InChIKeyPKQWFPMYCLOTSH-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.08
Rot. Bonds8

About 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108722128) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
PubChem CID108722128
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)cc1
InChIInChI=1S/C24H27NO5S/c1-14(2)12-18(26)20-21(19-6-5-11-31-19)25(23(28)22(20)27)17-9-7-16(8-10-17)24(29)30-13-15(3)4/h5-11,14-15,21,27H,12-13H2,1-4H3
InChIKeyPKQWFPMYCLOTSH-UHFFFAOYSA-N
XLogP5.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108721780
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
2-methylpropyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722107
2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722145
ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 45123660
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587555
2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108714299
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722149
2-methylpropyl 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722082
2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722121
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (CID 108722128) is 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is CC(C)COC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)cc1.
What is the InChIKey of 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The InChIKey is PKQWFPMYCLOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-14(2)12-18(26)20-21(19-6-5-11-31-19)25(23(28)22(20)27)17-9-7-16(8-10-17)24(29)30-13-15(3)4/h5-11,14-15,21,27H,12-13H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 441.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108722128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).