methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate

C15H14BrNO2S — CID 64566635

IUPACmethyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(CSc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c1-19-15(18)13(11-5-3-2-4-6-11)10-20-14-8-7-12(16)9-17-14/h2-9,13H,10H2,1H3
InChIKeyGBDKWWGBEWVNHE-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.89
Rot. Bonds5

About methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate

methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate (PubChem CID 64566635) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
PubChem CID64566635
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Namemethyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(CSc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c1-19-15(18)13(11-5-3-2-4-6-11)10-20-14-8-7-12(16)9-17-14/h2-9,13H,10H2,1H3
InChIKeyGBDKWWGBEWVNHE-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-phenyl-3-pyrazin-2-ylsulfanylpropanoate
CID 64566022
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
3-[(5-chloro-2-pyridinyl)sulfanyl]-2-phenylpropanehydrazide
CID 64560762
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
CID 107508349
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethanamine
CID 64630643
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine
CID 64631060
3-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-2-methylpropanimidamide
CID 77037125
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
CID 61339572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate (CID 64566635) is methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate is COC(=O)C(CSc1ccc(Br)cn1)c1ccccc1.
What is the InChIKey of methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate?
The InChIKey is GBDKWWGBEWVNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-19-15(18)13(11-5-3-2-4-6-11)10-20-14-8-7-12(16)9-17-14/h2-9,13H,10H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate?
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate has a molecular weight of 352.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate is sourced from PubChem (CID 64566635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).