[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate

C18H19NO3S — CID 2128135

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-2-8-18(21)22-13-17(20)19-15-11-6-7-12-16(15)23-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3,(H,19,20)
InChIKeyWQCTUAYATPBNNW-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.12
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate (PubChem CID 2128135) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
PubChem CID2128135
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-2-8-18(21)22-13-17(20)19-15-11-6-7-12-16(15)23-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3,(H,19,20)
InChIKeyWQCTUAYATPBNNW-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate (CID 2128135) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate?
The InChIKey is WQCTUAYATPBNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-8-18(21)22-13-17(20)19-15-11-6-7-12-16(15)23-14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate has a molecular weight of 329.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate is sourced from PubChem (CID 2128135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).