[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

C19H17BrO4S — CID 55306375

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO4S/c1-25-16-8-4-14(5-9-16)18(22)12-24-19(23)11-10-17(21)13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3
InChIKeyOGFGRZPKVZJYLD-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.56
Rot. Bonds8

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55306375) has the molecular formula C19H17BrO4S and a molecular weight of 421.31 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55306375
Molecular FormulaC19H17BrO4S
Molecular Weight421.31 g/mol
Exact Mass420.00
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO4S/c1-25-16-8-4-14(5-9-16)18(22)12-24-19(23)11-10-17(21)13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3
InChIKeyOGFGRZPKVZJYLD-UHFFFAOYSA-N
XLogP4.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 16601384
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55306375) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is CSc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is OGFGRZPKVZJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO4S/c1-25-16-8-4-14(5-9-16)18(22)12-24-19(23)11-10-17(21)13-2-6-15(20)7-3-13/h2-9H,10-12H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 421.31 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55306375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).