2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide

C14H11Br3N2O2S — CID 3488239

IUPAC2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide
SMILESCOc1c(Br)cc(Br)c(NC(=O)CSc2ccccn2)c1Br
InChIInChI=1S/C14H11Br3N2O2S/c1-21-14-9(16)6-8(15)13(12(14)17)19-10(20)7-22-11-4-2-3-5-18-11/h2-6H,7H2,1H3,(H,19,20)
InChIKeyPHJHULRAMRNKFZ-UHFFFAOYSA-N
MW511.03 g/mol
LogP5.11
Rot. Bonds5

About 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide

2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide (PubChem CID 3488239) has the molecular formula C14H11Br3N2O2S and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide
PubChem CID3488239
Molecular FormulaC14H11Br3N2O2S
Molecular Weight511.03 g/mol
Exact Mass507.81
IUPAC Name2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide
SMILESCOc1c(Br)cc(Br)c(NC(=O)CSc2ccccn2)c1Br
InChIInChI=1S/C14H11Br3N2O2S/c1-21-14-9(16)6-8(15)13(12(14)17)19-10(20)7-22-11-4-2-3-5-18-11/h2-6H,7H2,1H3,(H,19,20)
InChIKeyPHJHULRAMRNKFZ-UHFFFAOYSA-N
XLogP5.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide?
The IUPAC name of 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide (CID 3488239) is 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide?
The canonical SMILES for 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide is COc1c(Br)cc(Br)c(NC(=O)CSc2ccccn2)c1Br.
What is the InChIKey of 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide?
The InChIKey is PHJHULRAMRNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3N2O2S/c1-21-14-9(16)6-8(15)13(12(14)17)19-10(20)7-22-11-4-2-3-5-18-11/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide?
2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide has a molecular weight of 511.03 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanyl-N-(2,4,6-tribromo-3-methoxyphenyl)acetamide is sourced from PubChem (CID 3488239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).