1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C21H23NO3S — CID 108622256

IUPAC1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)c1
InChIInChI=1S/C21H23NO3S/c1-12(2)8-16(23)18-19(17-6-5-7-26-17)22(21(25)20(18)24)15-10-13(3)9-14(4)11-15/h5-7,9-12,19,24H,8H2,1-4H3
InChIKeyVIOJRSOQJBAUIU-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.88
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108622256) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108622256
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)c1
InChIInChI=1S/C21H23NO3S/c1-12(2)8-16(23)18-19(17-6-5-7-26-17)22(21(25)20(18)24)15-10-13(3)9-14(4)11-15/h5-7,9-12,19,24H,8H2,1-4H3
InChIKeyVIOJRSOQJBAUIU-UHFFFAOYSA-N
XLogP4.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587555
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629068
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
1-(3-bromophenyl)-4-hydroxy-3-propanoyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108671680
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587725
4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108622256) is 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1cc(C)cc(N2C(=O)C(O)=C(C(=O)CC(C)C)C2c2cccs2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is VIOJRSOQJBAUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-12(2)8-16(23)18-19(17-6-5-7-26-17)22(21(25)20(18)24)15-10-13(3)9-14(4)11-15/h5-7,9-12,19,24H,8H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 369.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108622256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).