(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide

C12H9BrN2OS — CID 2359236

IUPAC(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrN2OS/c13-9-3-5-11(14-8-9)15-12(16)6-4-10-2-1-7-17-10/h1-8H,(H,14,15,16)/b6-4+
InChIKeyYYCYTYFYPONJSL-GQCTYLIASA-N
MW309.19 g/mol
LogP3.56
Rot. Bonds3

About (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 2359236) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID2359236
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrN2OS/c13-9-3-5-11(14-8-9)15-12(16)6-4-10-2-1-7-17-10/h1-8H,(H,14,15,16)/b6-4+
InChIKeyYYCYTYFYPONJSL-GQCTYLIASA-N
XLogP3.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide (CID 2359236) is (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc(Br)cn1.
What is the InChIKey of (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YYCYTYFYPONJSL-GQCTYLIASA-N. The full InChI is InChI=1S/C12H9BrN2OS/c13-9-3-5-11(14-8-9)15-12(16)6-4-10-2-1-7-17-10/h1-8H,(H,14,15,16)/b6-4+.
What are the key properties of (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 309.19 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2359236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).