[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate

C13H14BrNO4S — CID 175586903

IUPAC[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate
SMILESCCSc1cc(Br)cnc1C(=O)C(C)OC(=O)CC=O
InChIInChI=1S/C13H14BrNO4S/c1-3-20-10-6-9(14)7-15-12(10)13(18)8(2)19-11(17)4-5-16/h5-8H,3-4H2,1-2H3
InChIKeyUHGLTXARNUUWFE-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.66
Rot. Bonds7

About [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate

[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate (PubChem CID 175586903) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate.

Molecular Properties

Compound Name[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate
PubChem CID175586903
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate
SMILESCCSc1cc(Br)cnc1C(=O)C(C)OC(=O)CC=O
InChIInChI=1S/C13H14BrNO4S/c1-3-20-10-6-9(14)7-15-12(10)13(18)8(2)19-11(17)4-5-16/h5-8H,3-4H2,1-2H3
InChIKeyUHGLTXARNUUWFE-UHFFFAOYSA-N
XLogP2.66
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-ethylsulfanyl-N-methoxy-N-methylpyridine-2-carboxamide
CID 121320697
5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide
CID 146339734
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
propan-2-yl 5-bromo-3-hydroxypyridine-2-carboxylate
CID 133062597
butan-2-yl 3-oxopropanoate
CID 91092014
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
CID 163834980
CID 163834980
N-[4-amino-1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-5-bromo-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 118865137
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane
CID 175586922
1-(3-ethylsulfanyl-5-pyrimidin-2-yl-2-pyridinyl)ethanone
CID 121320656

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate?
The IUPAC name of [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate (CID 175586903) is [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate.
What is the SMILES notation for [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate?
The canonical SMILES for [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate is CCSc1cc(Br)cnc1C(=O)C(C)OC(=O)CC=O.
What is the InChIKey of [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate?
The InChIKey is UHGLTXARNUUWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-3-20-10-6-9(14)7-15-12(10)13(18)8(2)19-11(17)4-5-16/h5-8H,3-4H2,1-2H3.
What are the key properties of [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate?
[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate has a molecular weight of 360.23 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate is sourced from PubChem (CID 175586903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).