[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate

C18H19NO3S — CID 2392760

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-23-16-10-6-5-9-15(16)19-17(20)13-22-18(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyLCDWRAWZFKOWPJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.52
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2392760) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2392760
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-23-16-10-6-5-9-15(16)19-17(20)13-22-18(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyLCDWRAWZFKOWPJ-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate (CID 2392760) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate is CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is LCDWRAWZFKOWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-23-16-10-6-5-9-15(16)19-17(20)13-22-18(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 329.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2392760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).