1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C18H16ClNO3S — CID 108587725

IUPAC1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1c1cccs1
InChIInChI=1S/C18H16ClNO3S/c1-10(2)16(21)14-15(13-4-3-9-24-13)20(18(23)17(14)22)12-7-5-11(19)6-8-12/h3-10,15,22H,1-2H3
InChIKeyPJUHIHZSPHKGND-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.53
Rot. Bonds4

About 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587725) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587725
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1c1cccs1
InChIInChI=1S/C18H16ClNO3S/c1-10(2)16(21)14-15(13-4-3-9-24-13)20(18(23)17(14)22)12-7-5-11(19)6-8-12/h3-10,15,22H,1-2H3
InChIKeyPJUHIHZSPHKGND-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588247
4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108621827
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587752
propan-2-yl 2-[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108721969
4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108721780
4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108662003
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-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638037
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108604738
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108587725) is 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1c1cccs1.
What is the InChIKey of 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is PJUHIHZSPHKGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-10(2)16(21)14-15(13-4-3-9-24-13)20(18(23)17(14)22)12-7-5-11(19)6-8-12/h3-10,15,22H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 361.85 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).