[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C22H23NO5S — CID 7829152

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H23NO5S/c1-3-21(26)23-17-8-4-16(5-9-17)20(25)14-28-22(27)13-12-19(24)15-6-10-18(29-2)11-7-15/h4-11H,3,12-14H2,1-2H3,(H,23,26)
InChIKeyDGRUNFAXEWAJGM-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.15
Rot. Bonds10

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829152) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829152
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H23NO5S/c1-3-21(26)23-17-8-4-16(5-9-17)20(25)14-28-22(27)13-12-19(24)15-6-10-18(29-2)11-7-15/h4-11H,3,12-14H2,1-2H3,(H,23,26)
InChIKeyDGRUNFAXEWAJGM-UHFFFAOYSA-N
XLogP4.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-ethoxyacetate
CID 8709346
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413
[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-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829152) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CCC(=O)Nc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is DGRUNFAXEWAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-21(26)23-17-8-4-16(5-9-17)20(25)14-28-22(27)13-12-19(24)15-6-10-18(29-2)11-7-15/h4-11H,3,12-14H2,1-2H3,(H,23,26).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 413.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).