[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

C13H15NO3S — CID 2540260

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H15NO3S/c1-18-11-5-3-2-4-10(11)13(16)17-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyWEYZFARNMKQUIA-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.84
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2540260) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2540260
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C13H15NO3S/c1-18-11-5-3-2-4-10(11)13(16)17-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyWEYZFARNMKQUIA-UHFFFAOYSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2540260) is [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is WEYZFARNMKQUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-18-11-5-3-2-4-10(11)13(16)17-8-12(15)14-9-6-7-9/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 265.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2540260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).