ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

C15H19BrFNO3S — CID 139689446

IUPACethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C15H19BrFNO3S/c1-5-21-15(20)14(8(2)3)22-13-7-12(18-9(4)19)11(17)6-10(13)16/h6-8,14H,5H2,1-4H3,(H,18,19)
InChIKeyLUEJTWROPPJBIP-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689446) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689446
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Nameethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C
InChIInChI=1S/C15H19BrFNO3S/c1-5-21-15(20)14(8(2)3)22-13-7-12(18-9(4)19)11(17)6-10(13)16/h6-8,14H,5H2,1-4H3,(H,18,19)
InChIKeyLUEJTWROPPJBIP-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.23
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
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
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 ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689446) is ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1cc(NC(C)=O)c(F)cc1Br)C(C)C.
What is the InChIKey of ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is LUEJTWROPPJBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-5-21-15(20)14(8(2)3)22-13-7-12(18-9(4)19)11(17)6-10(13)16/h6-8,14H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 392.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).