[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

C25H25NO3S — CID 2389381

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3S/c1-3-19-14-10-11-18(2)23(19)26-22(27)17-29-25(28)24(20-12-6-4-7-13-20)30-21-15-8-5-9-16-21/h4-16,24H,3,17H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyVKQXSDINHWFODX-DEOSSOPVSA-N
MW419.55 g/mol
LogP5.57
Rot. Bonds8

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 2389381) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID2389381
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO3S/c1-3-19-14-10-11-18(2)23(19)26-22(27)17-29-25(28)24(20-12-6-4-7-13-20)30-21-15-8-5-9-16-21/h4-16,24H,3,17H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyVKQXSDINHWFODX-DEOSSOPVSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821265
[2-(3-fluoroanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842743
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide
CID 61148140
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754721
2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-2-phenylacetamide
CID 138015522
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821233
N-(2-ethyl-6-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21167652

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 2389381) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is VKQXSDINHWFODX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-3-19-14-10-11-18(2)23(19)26-22(27)17-29-25(28)24(20-12-6-4-7-13-20)30-21-15-8-5-9-16-21/h4-16,24H,3,17H2,1-2H3,(H,26,27)/t24-/m0/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 419.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 2389381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).