[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C20H22O5S — CID 7788521

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H22O5S/c1-13-5-6-14(2)19(9-13)26-12-20(22)25-11-16(21)15-7-8-17(23-3)18(10-15)24-4/h5-10H,11-12H2,1-4H3
InChIKeyAJHHSLYYCQHYIQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.84
Rot. Bonds8

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788521) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788521
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1ccc(C(=O)COC(=O)CSc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C20H22O5S/c1-13-5-6-14(2)19(9-13)26-12-20(22)25-11-16(21)15-7-8-17(23-3)18(10-15)24-4/h5-10H,11-12H2,1-4H3
InChIKeyAJHHSLYYCQHYIQ-UHFFFAOYSA-N
XLogP3.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 42983241
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788503
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 43232681
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2336011
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55375066
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306738
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788521) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is COc1ccc(C(=O)COC(=O)CSc2cc(C)ccc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is AJHHSLYYCQHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-13-5-6-14(2)19(9-13)26-12-20(22)25-11-16(21)15-7-8-17(23-3)18(10-15)24-4/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 374.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).