ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate

C14H18FNO3S — CID 78812762

IUPACethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-3-19-14(18)10-20-9-13(17)16(2)8-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3
InChIKeyGIFXUDJMMIKFFN-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 78812762) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate
PubChem CID78812762
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-3-19-14(18)10-20-9-13(17)16(2)8-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3
InChIKeyGIFXUDJMMIKFFN-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
CID 66112745
2-(2-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 112789832
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107
2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353729
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 43250307
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8569553
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 9199506
N-[(2-aminophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 43458424
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate (CID 78812762) is ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is GIFXUDJMMIKFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-19-14(18)10-20-9-13(17)16(2)8-11-6-4-5-7-12(11)15/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 299.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 78812762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).