[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H18FNO3S — CID 2385611

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-15-8-6-14(7-9-15)12-20-17(21)13-23-18(22)10-11-24-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21)
InChIKeyAGKYOUKHCJSZRL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.17
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2385611) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2385611
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c19-15-8-6-14(7-9-15)12-20-17(21)13-23-18(22)10-11-24-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21)
InChIKeyAGKYOUKHCJSZRL-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2385611) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is AGKYOUKHCJSZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-15-8-6-14(7-9-15)12-20-17(21)13-23-18(22)10-11-24-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 347.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2385611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).