[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C20H22FNO3S — CID 7429835

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@@H](C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H22FNO3S/c1-13-4-9-18(14(2)10-13)22-19(23)11-26-12-20(24)25-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyPHQJCYUDVWMOLQ-HNNXBMFYSA-N
MW375.47 g/mol
LogP4.42
Rot. Bonds7

About [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429835) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429835
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@@H](C)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H22FNO3S/c1-13-4-9-18(14(2)10-13)22-19(23)11-26-12-20(24)25-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyPHQJCYUDVWMOLQ-HNNXBMFYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429941
N-(2,4-dimethylphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966249
2-(2-fluorophenyl)sulfanylethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7465496
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
2-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 1193965

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7429835) is [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is PHQJCYUDVWMOLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-13-4-9-18(14(2)10-13)22-19(23)11-26-12-20(24)25-15(3)16-5-7-17(21)8-6-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 375.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).