ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

C16H21F2NO3S — CID 139689423

IUPACethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C16H21F2NO3S/c1-5-13(16(21)22-6-2)23-14-8-12(10(17)7-11(14)18)19-15(20)9(3)4/h7-9,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyIJDLOEVOSRUMNY-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.99
Rot. Bonds7

About ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate

ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (PubChem CID 139689423) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
PubChem CID139689423
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Nameethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C16H21F2NO3S/c1-5-13(16(21)22-6-2)23-14-8-12(10(17)7-11(14)18)19-15(20)9(3)4/h7-9,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyIJDLOEVOSRUMNY-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate (CID 139689423) is ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(NC(=O)C(C)C)c(F)cc1F.
What is the InChIKey of ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
The InChIKey is IJDLOEVOSRUMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-5-13(16(21)22-6-2)23-14-8-12(10(17)7-11(14)18)19-15(20)9(3)4/h7-9,13H,5-6H2,1-4H3,(H,19,20).
What are the key properties of ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate?
ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate has a molecular weight of 345.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate is sourced from PubChem (CID 139689423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).