[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H19NO3S — CID 2433040

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyWOHCVQQOYHGUEG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.66
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2433040) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2433040
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyWOHCVQQOYHGUEG-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2433040) is [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is Cc1ccccc1NC(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is WOHCVQQOYHGUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 329.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2433040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).