[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C21H23BrO6S — CID 2336011

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cc(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc(OC)c1OC
InChIInChI=1S/C21H23BrO6S/c1-12-7-19(13(2)6-15(12)22)29-11-20(24)28-10-16(23)14-8-17(25-3)21(27-5)18(9-14)26-4/h6-9H,10-11H2,1-5H3
InChIKeyMKWUVSFLZYXRSC-UHFFFAOYSA-N
MW483.38 g/mol
LogP4.61
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2336011) has the molecular formula C21H23BrO6S and a molecular weight of 483.38 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2336011
Molecular FormulaC21H23BrO6S
Molecular Weight483.38 g/mol
Exact Mass482.04
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cc(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc(OC)c1OC
InChIInChI=1S/C21H23BrO6S/c1-12-7-19(13(2)6-15(12)22)29-11-20(24)28-10-16(23)14-8-17(25-3)21(27-5)18(9-14)26-4/h6-9H,10-11H2,1-5H3
InChIKeyMKWUVSFLZYXRSC-UHFFFAOYSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16540034
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 42983241
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788521
[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-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4985959
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2350585
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46673767
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
CID 42963849
(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7505811

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2336011) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is COc1cc(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is MKWUVSFLZYXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO6S/c1-12-7-19(13(2)6-15(12)22)29-11-20(24)28-10-16(23)14-8-17(25-3)21(27-5)18(9-14)26-4/h6-9H,10-11H2,1-5H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 483.38 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2336011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).