propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate

C18H25BrFNO3S — CID 139689959

IUPACpropyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)CCC)c(F)cc1Br
InChIInChI=1S/C18H25BrFNO3S/c1-4-7-15(18(23)24-9-6-3)25-16-11-14(13(20)10-12(16)19)21-17(22)8-5-2/h10-11,15H,4-9H2,1-3H3,(H,21,22)
InChIKeyWSSIJVQVGRDQJG-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.54
Rot. Bonds10

About propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate

propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate (PubChem CID 139689959) has the molecular formula C18H25BrFNO3S and a molecular weight of 434.37 g/mol. Its IUPAC name is propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate.

Molecular Properties

Compound Namepropyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
PubChem CID139689959
Molecular FormulaC18H25BrFNO3S
Molecular Weight434.37 g/mol
Exact Mass433.07
IUPAC Namepropyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
SMILESCCCOC(=O)C(CCC)Sc1cc(NC(=O)CCC)c(F)cc1Br
InChIInChI=1S/C18H25BrFNO3S/c1-4-7-15(18(23)24-9-6-3)25-16-11-14(13(20)10-12(16)19)21-17(22)8-5-2/h10-11,15H,4-9H2,1-3H3,(H,21,22)
InChIKeyWSSIJVQVGRDQJG-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
butyl 2-[2-chloro-4-fluoro-5-(hexanoylamino)phenyl]sulfanylpentanoate
CID 139701345
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
propyl 2-[2,4-difluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpentanoate
CID 139690021
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
tert-butyl 2-[5-(butanoylamino)-2,4-difluorophenyl]sulfanylbutanoate
CID 139689753

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate?
The IUPAC name of propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate (CID 139689959) is propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate.
What is the SMILES notation for propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate?
The canonical SMILES for propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate is CCCOC(=O)C(CCC)Sc1cc(NC(=O)CCC)c(F)cc1Br.
What is the InChIKey of propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate?
The InChIKey is WSSIJVQVGRDQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO3S/c1-4-7-15(18(23)24-9-6-3)25-16-11-14(13(20)10-12(16)19)21-17(22)8-5-2/h10-11,15H,4-9H2,1-3H3,(H,21,22).
What are the key properties of propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate?
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate has a molecular weight of 434.37 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate is sourced from PubChem (CID 139689959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).