2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone

C15H12BrNO2S — CID 106600819

IUPAC2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
SMILESO=C(Cc1cncc(Br)c1)C1CSc2ccccc2O1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-10(7-17-8-11)6-12(18)14-9-20-15-4-2-1-3-13(15)19-14/h1-5,7-8,14H,6,9H2
InChIKeySVTUFZHDEIGXTE-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.51
Rot. Bonds3

About 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone

2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone (PubChem CID 106600819) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
PubChem CID106600819
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
SMILESO=C(Cc1cncc(Br)c1)C1CSc2ccccc2O1
InChIInChI=1S/C15H12BrNO2S/c16-11-5-10(7-17-8-11)6-12(18)14-9-20-15-4-2-1-3-13(15)19-14/h1-5,7-8,14H,6,9H2
InChIKeySVTUFZHDEIGXTE-UHFFFAOYSA-N
XLogP3.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3,5-dimethylphenyl)ethanone
CID 106600749
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
2-(5-bromo-3-pyridinyl)-1-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 104799040
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 106600843
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106600796
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 106600735
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)hex-5-yn-1-one
CID 106600845
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-fluoro-4-pyridinyl)methanone
CID 106600818
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-ethylheptan-1-one
CID 106600750
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone (CID 106600819) is 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone is O=C(Cc1cncc(Br)c1)C1CSc2ccccc2O1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
The InChIKey is SVTUFZHDEIGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-11-5-10(7-17-8-11)6-12(18)14-9-20-15-4-2-1-3-13(15)19-14/h1-5,7-8,14H,6,9H2.
What are the key properties of 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone?
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone has a molecular weight of 350.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone is sourced from PubChem (CID 106600819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).