[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate

C19H20FNO3S — CID 55402201

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C19H20FNO3S/c1-14(25-16-9-4-3-5-10-16)19(23)24-13-18(22)21(2)12-15-8-6-7-11-17(15)20/h3-11,14H,12-13H2,1-2H3
InChIKeyKDYMPNWJEUHXMD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.51
Rot. Bonds7

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate (PubChem CID 55402201) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate
PubChem CID55402201
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C19H20FNO3S/c1-14(25-16-9-4-3-5-10-16)19(23)24-13-18(22)21(2)12-15-8-6-7-11-17(15)20/h3-11,14H,12-13H2,1-2H3
InChIKeyKDYMPNWJEUHXMD-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate (CID 55402201) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate is CC(Sc1ccccc1)C(=O)OCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The InChIKey is KDYMPNWJEUHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-14(25-16-9-4-3-5-10-16)19(23)24-13-18(22)21(2)12-15-8-6-7-11-17(15)20/h3-11,14H,12-13H2,1-2H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate has a molecular weight of 361.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate is sourced from PubChem (CID 55402201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).