1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C17H23NO3S — CID 108624229

IUPAC1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccs1
InChIInChI=1S/C17H23NO3S/c1-5-6-9-18-13(11-8-7-10-22-11)12(14(19)16(18)21)15(20)17(2,3)4/h7-8,10,13,19H,5-6,9H2,1-4H3
InChIKeyFQUKMHFPRITLNQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.86
Rot. Bonds5

About 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108624229) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108624229
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccs1
InChIInChI=1S/C17H23NO3S/c1-5-6-9-18-13(11-8-7-10-22-11)12(14(19)16(18)21)15(20)17(2,3)4/h7-8,10,13,19H,5-6,9H2,1-4H3
InChIKeyFQUKMHFPRITLNQ-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624094
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627882
1-[3-(dimethylamino)propyl]-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624096
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624378
1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108615317
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2926311
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6488567
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 18829087

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108624229) is 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccs1.
What is the InChIKey of 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is FQUKMHFPRITLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-5-6-9-18-13(11-8-7-10-22-11)12(14(19)16(18)21)15(20)17(2,3)4/h7-8,10,13,19H,5-6,9H2,1-4H3.
What are the key properties of 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 321.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108624229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).