[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C26H24N2O3S — CID 55366360

IUPAC[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C26H24N2O3S/c1-19(22-8-4-3-5-9-22)28(2)25(29)17-31-26(30)23-10-6-7-11-24(23)32-18-21-14-12-20(16-27)13-15-21/h3-15,19H,17-18H2,1-2H3
InChIKeyOEUUAIPUWKJXTB-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.23
Rot. Bonds8

About [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 55366360) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID55366360
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCC(c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C26H24N2O3S/c1-19(22-8-4-3-5-9-22)28(2)25(29)17-31-26(30)23-10-6-7-11-24(23)32-18-21-14-12-20(16-27)13-15-21/h3-15,19H,17-18H2,1-2H3
InChIKeyOEUUAIPUWKJXTB-UHFFFAOYSA-N
XLogP5.23
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 55366360) is [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is CC(c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is OEUUAIPUWKJXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-19(22-8-4-3-5-9-22)28(2)25(29)17-31-26(30)23-10-6-7-11-24(23)32-18-21-14-12-20(16-27)13-15-21/h3-15,19H,17-18H2,1-2H3.
What are the key properties of [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 444.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 55366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).