ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C13H17F2NO2S — CID 139689421

IUPACethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C13H17F2NO2S/c1-4-18-13(17)12(7(2)3)19-11-6-10(16)8(14)5-9(11)15/h5-7,12H,4,16H2,1-3H3
InChIKeyNZYXHKRYXGERSO-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.23
Rot. Bonds5

About ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689421) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689421
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C
InChIInChI=1S/C13H17F2NO2S/c1-4-18-13(17)12(7(2)3)19-11-6-10(16)8(14)5-9(11)15/h5-7,12H,4,16H2,1-3H3
InChIKeyNZYXHKRYXGERSO-UHFFFAOYSA-N
XLogP3.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate 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 ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689421) is ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1cc(N)c(F)cc1F)C(C)C.
What is the InChIKey of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is NZYXHKRYXGERSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-4-18-13(17)12(7(2)3)19-11-6-10(16)8(14)5-9(11)15/h5-7,12H,4,16H2,1-3H3.
What are the key properties of ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 289.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).