[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H22BrNO4S — CID 4985959

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)c1C
InChIInChI=1S/C20H22BrNO4S/c1-10-7-17(11(2)6-15(10)21)27-9-18(25)26-8-16(24)20-12(3)19(14(5)23)13(4)22-20/h6-7,22H,8-9H2,1-5H3
InChIKeyUVIUZDOIOOKGSO-UHFFFAOYSA-N
MW452.37 g/mol
LogP4.73
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4985959) has the molecular formula C20H22BrNO4S and a molecular weight of 452.37 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID4985959
Molecular FormulaC20H22BrNO4S
Molecular Weight452.37 g/mol
Exact Mass451.05
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)c1C
InChIInChI=1S/C20H22BrNO4S/c1-10-7-17(11(2)6-15(10)21)27-9-18(25)26-8-16(24)20-12(3)19(14(5)23)13(4)22-20/h6-7,22H,8-9H2,1-5H3
InChIKeyUVIUZDOIOOKGSO-UHFFFAOYSA-N
XLogP4.73
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2336011
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2350585
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8886863

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 4985959) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is UVIUZDOIOOKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4S/c1-10-7-17(11(2)6-15(10)21)27-9-18(25)26-8-16(24)20-12(3)19(14(5)23)13(4)22-20/h6-7,22H,8-9H2,1-5H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 452.37 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4985959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).