1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

C22H24ClNO3S — CID 108696622

IUPAC1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO3S/c1-13(2)12-17(25)18-19(21-14(3)9-11-28-21)24(22(27)20(18)26)10-8-15-4-6-16(23)7-5-15/h4-7,9,11,13,19,26H,8,10,12H2,1-3H3
InChIKeyRCDXRIGZRFFBSE-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.26
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one

1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (PubChem CID 108696622) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
PubChem CID108696622
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO3S/c1-13(2)12-17(25)18-19(21-14(3)9-11-28-21)24(22(27)20(18)26)10-8-15-4-6-16(23)7-5-15/h4-7,9,11,13,19,26H,8,10,12H2,1-3H3
InChIKeyRCDXRIGZRFFBSE-UHFFFAOYSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108663041
1-(furan-2-ylmethyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662351
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860006
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696601
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696629
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696626
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
CID 108663230
(4E)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696615
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696567
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108662884

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one (CID 108696622) is 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
The InChIKey is RCDXRIGZRFFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-13(2)12-17(25)18-19(21-14(3)9-11-28-21)24(22(27)20(18)26)10-8-15-4-6-16(23)7-5-15/h4-7,9,11,13,19,26H,8,10,12H2,1-3H3.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one?
1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one has a molecular weight of 417.96 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).