propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

C14H17BrFNO3S — CID 139690057

IUPACpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C14H17BrFNO3S/c1-4-5-20-14(19)8(2)21-13-7-12(17-9(3)18)11(16)6-10(13)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVRTAOMNGUFMMDP-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.98
Rot. Bonds6

About propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139690057) has the molecular formula C14H17BrFNO3S and a molecular weight of 378.26 g/mol. Its IUPAC name is propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139690057
Molecular FormulaC14H17BrFNO3S
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC Namepropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCCCOC(=O)C(C)Sc1cc(NC(C)=O)c(F)cc1Br
InChIInChI=1S/C14H17BrFNO3S/c1-4-5-20-14(19)8(2)21-13-7-12(17-9(3)18)11(16)6-10(13)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVRTAOMNGUFMMDP-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
2-methylpropyl 2-[2-bromo-4-fluoro-5-[(3-fluorobenzoyl)amino]phenyl]sulfanylpropanoate
CID 139689724
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964

Frequently Asked Questions

What is the IUPAC name of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139690057) is propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is CCCOC(=O)C(C)Sc1cc(NC(C)=O)c(F)cc1Br.
What is the InChIKey of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is VRTAOMNGUFMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3S/c1-4-5-20-14(19)8(2)21-13-7-12(17-9(3)18)11(16)6-10(13)15/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 378.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).