methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

C16H14Br2N2O3S — CID 24991112

IUPACmethyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C16H14Br2N2O3S/c1-23-16(22)11-8-10(17)9-12(18)15(11)20-13(21)5-7-24-14-4-2-3-6-19-14/h2-4,6,8-9H,5,7H2,1H3,(H,20,21)
InChIKeyOGZOCCHVNSXEQO-UHFFFAOYSA-N
MW474.17 g/mol
LogP4.51
Rot. Bonds6

About methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (PubChem CID 24991112) has the molecular formula C16H14Br2N2O3S and a molecular weight of 474.17 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
PubChem CID24991112
Molecular FormulaC16H14Br2N2O3S
Molecular Weight474.17 g/mol
Exact Mass471.91
IUPAC Namemethyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc1ccccn1
InChIInChI=1S/C16H14Br2N2O3S/c1-23-16(22)11-8-10(17)9-12(18)15(11)20-13(21)5-7-24-14-4-2-3-6-19-14/h2-4,6,8-9H,5,7H2,1H3,(H,20,21)
InChIKeyOGZOCCHVNSXEQO-UHFFFAOYSA-N
XLogP4.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.17
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (CID 24991112) is methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)CCSc1ccccn1.
What is the InChIKey of methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The InChIKey is OGZOCCHVNSXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O3S/c1-23-16(22)11-8-10(17)9-12(18)15(11)20-13(21)5-7-24-14-4-2-3-6-19-14/h2-4,6,8-9H,5,7H2,1H3,(H,20,21).
What are the key properties of methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate has a molecular weight of 474.17 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is sourced from PubChem (CID 24991112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).