[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C23H27NO4S — CID 7829270

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H27NO4S/c1-4-16-7-6-8-17(5-2)23(16)24-21(26)15-28-22(27)14-13-20(25)18-9-11-19(29-3)12-10-18/h6-12H,4-5,13-15H2,1-3H3,(H,24,26)
InChIKeyRQVZDEHRPLGUJK-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.68
Rot. Bonds10

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829270) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829270
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H27NO4S/c1-4-16-7-6-8-17(5-2)23(16)24-21(26)15-28-22(27)14-13-20(25)18-9-11-19(29-3)12-10-18/h6-12H,4-5,13-15H2,1-3H3,(H,24,26)
InChIKeyRQVZDEHRPLGUJK-UHFFFAOYSA-N
XLogP4.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 16601384
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829287
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
N-(2,6-diethylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795547
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435644
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062972
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(2,6-diethylanilino)-2-oxoethyl] 5-anilino-5-oxopentanoate
CID 17258700

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829270) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)c1ccc(SC)cc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is RQVZDEHRPLGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-16-7-6-8-17(5-2)23(16)24-21(26)15-28-22(27)14-13-20(25)18-9-11-19(29-3)12-10-18/h6-12H,4-5,13-15H2,1-3H3,(H,24,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 413.54 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).