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

C18H18FNO3S — CID 55400182

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-20(11-14-7-5-6-10-16(14)19)17(21)12-23-18(22)13-24-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyFMPZCTVFZVCBIK-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.12
Rot. Bonds7

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

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 55400182) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID55400182
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CSc1ccccc1
InChIInChI=1S/C18H18FNO3S/c1-20(11-14-7-5-6-10-16(14)19)17(21)12-23-18(22)13-24-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyFMPZCTVFZVCBIK-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.12
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-phenylsulfanylacetate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate (CID 55400182) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate is CN(Cc1ccccc1F)C(=O)COC(=O)CSc1ccccc1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is FMPZCTVFZVCBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-20(11-14-7-5-6-10-16(14)19)17(21)12-23-18(22)13-24-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 347.41 g/mol, XLogP of 3.12, 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-phenylsulfanylacetate is sourced from PubChem (CID 55400182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).