[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H22BrNO4S — CID 16540034

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C20H22BrNO4S/c1-13-9-18(14(2)8-16(13)21)27-12-20(24)26-11-19(23)22-10-15-6-4-5-7-17(15)25-3/h4-9H,10-12H2,1-3H3,(H,22,23)
InChIKeyXOFOXVOATJMRLN-UHFFFAOYSA-N
MW452.37 g/mol
LogP4.03
Rot. Bonds8

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 16540034) has the molecular formula C20H22BrNO4S and a molecular weight of 452.37 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID16540034
Molecular FormulaC20H22BrNO4S
Molecular Weight452.37 g/mol
Exact Mass451.05
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C20H22BrNO4S/c1-13-9-18(14(2)8-16(13)21)27-12-20(24)26-11-19(23)22-10-15-6-4-5-7-17(15)25-3/h4-9H,10-12H2,1-3H3,(H,22,23)
InChIKeyXOFOXVOATJMRLN-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2336011
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953528
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
CID 42963849
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535069
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
N-[(2-methoxyphenyl)methyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978023
(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7505811
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46673767
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 16540034) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is COc1ccccc1CNC(=O)COC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is XOFOXVOATJMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4S/c1-13-9-18(14(2)8-16(13)21)27-12-20(24)26-11-19(23)22-10-15-6-4-5-7-17(15)25-3/h4-9H,10-12H2,1-3H3,(H,22,23).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 452.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 16540034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).