4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C22H25NO4S — CID 108622009

IUPAC4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)OCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccs1
InChIInChI=1S/C22H25NO4S/c1-15(2)27-13-12-23-20(18-9-6-14-28-18)19(21(25)22(23)26)17(24)11-10-16-7-4-3-5-8-16/h3-9,14-15,20,25H,10-13H2,1-2H3
InChIKeyUUWDRAVGRBOOMF-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.07
Rot. Bonds9

About 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108622009) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108622009
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)OCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccs1
InChIInChI=1S/C22H25NO4S/c1-15(2)27-13-12-23-20(18-9-6-14-28-18)19(21(25)22(23)26)17(24)11-10-16-7-4-3-5-8-16/h3-9,14-15,20,25H,10-13H2,1-2H3
InChIKeyUUWDRAVGRBOOMF-UHFFFAOYSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4662918
4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625175
2-(4-chlorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108599952
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6488567
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702805
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622879
4-hydroxy-2-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108578572
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4735680
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108622009) is 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)OCCN1C(=O)C(O)=C(C(=O)CCc2ccccc2)C1c1cccs1.
What is the InChIKey of 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is UUWDRAVGRBOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15(2)27-13-12-23-20(18-9-6-14-28-18)19(21(25)22(23)26)17(24)11-10-16-7-4-3-5-8-16/h3-9,14-15,20,25H,10-13H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 399.51 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108622009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).