2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

C22H25NO5S — CID 108691338

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccs2)ccc1O
InChIInChI=1S/C22H25NO5S/c1-4-28-18-11-14(7-8-16(18)24)20-19(17(25)10-13(2)3)21(26)22(27)23(20)12-15-6-5-9-29-15/h5-9,11,13,20,24,26H,4,10,12H2,1-3H3
InChIKeyOJFAHFYEZYVWOA-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.36
Rot. Bonds8

About 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108691338) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108691338
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccs2)ccc1O
InChIInChI=1S/C22H25NO5S/c1-4-28-18-11-14(7-8-16(18)24)20-19(17(25)10-13(2)3)21(26)22(27)23(20)12-15-6-5-9-29-15/h5-9,11,13,20,24,26H,4,10,12H2,1-3H3
InChIKeyOJFAHFYEZYVWOA-UHFFFAOYSA-N
XLogP4.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108691360
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108691340
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108691343
2-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108641843
4-hydroxy-3-propanoyl-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632042
(2R)-1-benzyl-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 7274668
2-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860027
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1387516
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108695258
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 91973263
1-butyl-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108620563

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 108691338) is 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2Cc2cccs2)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is OJFAHFYEZYVWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-28-18-11-14(7-8-16(18)24)20-19(17(25)10-13(2)3)21(26)22(27)23(20)12-15-6-5-9-29-15/h5-9,11,13,20,24,26H,4,10,12H2,1-3H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 415.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108691338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).