[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate

C17H25NO5S — CID 10736929

IUPAC[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate
SMILESCCOCC(COc1cccc(NC(=O)CCSC)c1)OC(C)=O
InChIInChI=1S/C17H25NO5S/c1-4-21-11-16(23-13(2)19)12-22-15-7-5-6-14(10-15)18-17(20)8-9-24-3/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H,18,20)
InChIKeyBRHVBARUIVFKJT-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.73
Rot. Bonds11

About [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate

[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate (PubChem CID 10736929) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate
PubChem CID10736929
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate
SMILESCCOCC(COc1cccc(NC(=O)CCSC)c1)OC(C)=O
InChIInChI=1S/C17H25NO5S/c1-4-21-11-16(23-13(2)19)12-22-15-7-5-6-14(10-15)18-17(20)8-9-24-3/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H,18,20)
InChIKeyBRHVBARUIVFKJT-UHFFFAOYSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
CID 100916341
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
N-[3-(2-ethoxyethoxy)phenyl]tetradecanamide
CID 54789458
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
N-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]-3-methylsulfanylpropanamide
CID 10498811
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
2-(3-ethoxyanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54826384
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
N-[3-(cyanomethoxy)phenyl]-3-ethoxypropanamide
CID 55091253
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate?
The IUPAC name of [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate (CID 10736929) is [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate.
What is the SMILES notation for [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate?
The canonical SMILES for [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate is CCOCC(COc1cccc(NC(=O)CCSC)c1)OC(C)=O.
What is the InChIKey of [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate?
The InChIKey is BRHVBARUIVFKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-4-21-11-16(23-13(2)19)12-22-15-7-5-6-14(10-15)18-17(20)8-9-24-3/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H,18,20).
What are the key properties of [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate?
[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate has a molecular weight of 355.46 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate is sourced from PubChem (CID 10736929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).