[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C20H22FNO3S — CID 7788492

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO3S/c1-14-3-4-15(2)18(11-14)26-13-20(24)25-12-19(23)22-10-9-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyZUGSALXCNORAFR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.44
Rot. Bonds8

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788492) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788492
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO3S/c1-14-3-4-15(2)18(11-14)26-13-20(24)25-12-19(23)22-10-9-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyZUGSALXCNORAFR-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788492) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is ZUGSALXCNORAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-14-3-4-15(2)18(11-14)26-13-20(24)25-12-19(23)22-10-9-16-5-7-17(21)8-6-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 375.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).