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

C19H20FNO3S — CID 7788493

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3S/c1-13-3-4-14(2)17(9-13)25-12-19(23)24-11-18(22)21-10-15-5-7-16(20)8-6-15/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyYFAFTOUMBOLDGX-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.39
Rot. Bonds7

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788493) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788493
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3S/c1-13-3-4-14(2)17(9-13)25-12-19(23)24-11-18(22)21-10-15-5-7-16(20)8-6-15/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyYFAFTOUMBOLDGX-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788493) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is YFAFTOUMBOLDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-13-3-4-14(2)17(9-13)25-12-19(23)24-11-18(22)21-10-15-5-7-16(20)8-6-15/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 361.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).