1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C20H20ClNO3S — CID 108587555

IUPAC1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccs1
InChIInChI=1S/C20H20ClNO3S/c1-11(2)9-15(23)17-18(16-5-4-8-26-16)22(20(25)19(17)24)14-10-13(21)7-6-12(14)3/h4-8,10-11,18,24H,9H2,1-3H3
InChIKeyQUMCYSJODBRPGX-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.23
Rot. Bonds5

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

1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587555) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587555
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccs1
InChIInChI=1S/C20H20ClNO3S/c1-11(2)9-15(23)17-18(16-5-4-8-26-16)22(20(25)19(17)24)14-10-13(21)7-6-12(14)3/h4-8,10-11,18,24H,9H2,1-3H3
InChIKeyQUMCYSJODBRPGX-UHFFFAOYSA-N
XLogP5.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587569
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591468
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108721780
1-(4-chloro-2-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108655257
1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587725
1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593463
4-hydroxy-3-(3-methylbutanoyl)-1-(2-methylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626900
1-(2,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588247
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108587555) is 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccs1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is QUMCYSJODBRPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-11(2)9-15(23)17-18(16-5-4-8-26-16)22(20(25)19(17)24)14-10-13(21)7-6-12(14)3/h4-8,10-11,18,24H,9H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 389.90 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).