ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate

C14H17F2NO3S — CID 139689608

IUPACethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)CC)c(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-4-13(18)17-11-7-12(10(16)6-9(11)15)21-8(3)14(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyDPRSKOVLOVSVRW-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate

ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139689608) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
PubChem CID139689608
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)CC)c(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c1-4-13(18)17-11-7-12(10(16)6-9(11)15)21-8(3)14(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyDPRSKOVLOVSVRW-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
N-(2,4,5-trifluorophenyl)propanamide
CID 63372836
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate (CID 139689608) is ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(NC(=O)CC)c(F)cc1F.
What is the InChIKey of ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is DPRSKOVLOVSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-4-13(18)17-11-7-12(10(16)6-9(11)15)21-8(3)14(19)20-5-2/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate?
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 317.36 g/mol, XLogP of 3.36, 6 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-(propanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139689608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).