propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

C18H25BrFNO3S — CID 139689447

IUPACpropyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Br
InChIInChI=1S/C18H25BrFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyAIIQVLUKAKHYJH-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.40
Rot. Bonds9

About propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate

propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (PubChem CID 139689447) has the molecular formula C18H25BrFNO3S and a molecular weight of 434.37 g/mol. Its IUPAC name is propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
PubChem CID139689447
Molecular FormulaC18H25BrFNO3S
Molecular Weight434.37 g/mol
Exact Mass433.07
IUPAC Namepropyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Br
InChIInChI=1S/C18H25BrFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22)
InChIKeyAIIQVLUKAKHYJH-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-Acetamido-2-bromo-4-fluorophenyl)sulfanyl]acetic acid
CID 13563758
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689420
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
Methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139689432
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689454
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455
Tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689461

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The IUPAC name of propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate (CID 139689447) is propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate.
What is the SMILES notation for propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The canonical SMILES for propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is CCCOC(=O)C(CCC)Sc1cc(NC(=O)C(C)C)c(F)cc1Br.
What is the InChIKey of propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
The InChIKey is AIIQVLUKAKHYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO3S/c1-5-7-15(18(23)24-8-6-2)25-16-10-14(13(20)9-12(16)19)21-17(22)11(3)4/h9-11,15H,5-8H2,1-4H3,(H,21,22).
What are the key properties of propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate?
propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate has a molecular weight of 434.37 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate is sourced from PubChem (CID 139689447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).