methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate

C15H19ClFNO3S — CID 139701599

IUPACmethyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
SMILESCCCCC(=O)Nc1cc(SC(C)C(=O)OC)c(Cl)cc1F
InChIInChI=1S/C15H19ClFNO3S/c1-4-5-6-14(19)18-12-8-13(10(16)7-11(12)17)22-9(2)15(20)21-3/h7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyOGXGCEDSSHKOGU-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.26
Rot. Bonds7

About methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate

methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139701599) has the molecular formula C15H19ClFNO3S and a molecular weight of 347.84 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
PubChem CID139701599
Molecular FormulaC15H19ClFNO3S
Molecular Weight347.84 g/mol
Exact Mass347.08
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
SMILESCCCCC(=O)Nc1cc(SC(C)C(=O)OC)c(Cl)cc1F
InChIInChI=1S/C15H19ClFNO3S/c1-4-5-6-14(19)18-12-8-13(10(16)7-11(12)17)22-9(2)15(20)21-3/h7-9H,4-6H2,1-3H3,(H,18,19)
InChIKeyOGXGCEDSSHKOGU-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690087
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
2-methylpropyl 2-[2-chloro-4-fluoro-5-(4-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701642
ethyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690222
O-propan-2-yl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]ethanethioate
CID 139701644
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate (CID 139701599) is methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate is CCCCC(=O)Nc1cc(SC(C)C(=O)OC)c(Cl)cc1F.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is OGXGCEDSSHKOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3S/c1-4-5-6-14(19)18-12-8-13(10(16)7-11(12)17)22-9(2)15(20)21-3/h7-9H,4-6H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate?
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 347.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).