methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate

C15H19BrFNO3S — CID 139689971

IUPACmethyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-5-13(19)18-11-7-12(9(16)6-10(11)17)22-14(8(2)3)15(20)21-4/h6-8,14H,5H2,1-4H3,(H,18,19)
InChIKeyLPOVHTDBAAFXHY-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate

methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate (PubChem CID 139689971) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
PubChem CID139689971
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Namemethyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate
SMILESCCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-5-13(19)18-11-7-12(9(16)6-10(11)17)22-14(8(2)3)15(20)21-4/h6-8,14H,5H2,1-4H3,(H,18,19)
InChIKeyLPOVHTDBAAFXHY-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The IUPAC name of methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate (CID 139689971) is methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate is CCC(=O)Nc1cc(SC(C(=O)OC)C(C)C)c(Br)cc1F.
What is the InChIKey of methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
The InChIKey is LPOVHTDBAAFXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-5-13(19)18-11-7-12(9(16)6-10(11)17)22-14(8(2)3)15(20)21-4/h6-8,14H,5H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate?
methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]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 methyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).