methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

C14H17F2NO3S — CID 139690150

IUPACmethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-7(2)13(18)17-11-6-12(10(16)5-9(11)15)21-8(3)14(19)20-4/h5-8H,1-4H3,(H,17,18)
InChIKeyLRWNPRWKHYTEMG-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139690150) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
PubChem CID139690150
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-7(2)13(18)17-11-6-12(10(16)5-9(11)15)21-8(3)14(19)20-4/h5-8H,1-4H3,(H,17,18)
InChIKeyLRWNPRWKHYTEMG-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
2-methylpropyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689876
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689642
butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689511
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (CID 139690150) is methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1F.
What is the InChIKey of methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is LRWNPRWKHYTEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-7(2)13(18)17-11-6-12(10(16)5-9(11)15)21-8(3)14(19)20-4/h5-8H,1-4H3,(H,17,18).
What are the key properties of methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 317.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139690150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).