[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate

C21H23NO3S — CID 10642853

IUPAC[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C21H23NO3S/c1-18(23)25-15-9-8-14-22(16-19-10-4-2-5-11-19)21(24)17-26-20-12-6-3-7-13-20/h2-13H,14-17H2,1H3/b9-8-
InChIKeyZIEVQWQFZXUPEH-HJWRWDBZSA-N
MW369.49 g/mol
LogP3.93
Rot. Bonds9

About [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate

[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate (PubChem CID 10642853) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate
PubChem CID10642853
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CSc1ccccc1
InChIInChI=1S/C21H23NO3S/c1-18(23)25-15-9-8-14-22(16-19-10-4-2-5-11-19)21(24)17-26-20-12-6-3-7-13-20/h2-13H,14-17H2,1H3/b9-8-
InChIKeyZIEVQWQFZXUPEH-HJWRWDBZSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate?
The IUPAC name of [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate (CID 10642853) is [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate is CC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CSc1ccccc1.
What is the InChIKey of [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate?
The InChIKey is ZIEVQWQFZXUPEH-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-18(23)25-15-9-8-14-22(16-19-10-4-2-5-11-19)21(24)17-26-20-12-6-3-7-13-20/h2-13H,14-17H2,1H3/b9-8-.
What are the key properties of [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate?
[(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate has a molecular weight of 369.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[benzyl-(2-phenylsulfanylacetyl)amino]but-2-enyl] acetate is sourced from PubChem (CID 10642853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).