N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide

C13H17BrN2OS — CID 126539606

IUPACN-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncc(Br)c(C)c1C#CS(C)(C)C
InChIInChI=1S/C13H17BrN2OS/c1-9-11(6-7-18(3,4)5)13(16-10(2)17)15-8-12(9)14/h8H,1-5H3,(H,15,16,17)
InChIKeyBCFHRIRZPVNQFX-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.11
Rot. Bonds1

About N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide

N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide (PubChem CID 126539606) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide
PubChem CID126539606
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncc(Br)c(C)c1C#CS(C)(C)C
InChIInChI=1S/C13H17BrN2OS/c1-9-11(6-7-18(3,4)5)13(16-10(2)17)15-8-12(9)14/h8H,1-5H3,(H,15,16,17)
InChIKeyBCFHRIRZPVNQFX-UHFFFAOYSA-N
XLogP3.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide (CID 126539606) is N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide is CC(=O)Nc1ncc(Br)c(C)c1C#CS(C)(C)C.
What is the InChIKey of N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide?
The InChIKey is BCFHRIRZPVNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-9-11(6-7-18(3,4)5)13(16-10(2)17)15-8-12(9)14/h8H,1-5H3,(H,15,16,17).
What are the key properties of N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide?
N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide has a molecular weight of 329.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-methyl-3-[2-(trimethyl-λ4-sulfanyl)ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 126539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).