2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one

C12H8BrNO2S — CID 118484329

IUPAC2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
SMILESCc1ccc2c(c1)Oc1sc(Br)cc1C(=O)N2
InChIInChI=1S/C12H8BrNO2S/c1-6-2-3-8-9(4-6)16-12-7(11(15)14-8)5-10(13)17-12/h2-5H,1H3,(H,14,15)
InChIKeySKZKXEMGQQDGBA-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.18
Rot. Bonds

About 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one

2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one (PubChem CID 118484329) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
PubChem CID118484329
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
SMILESCc1ccc2c(c1)Oc1sc(Br)cc1C(=O)N2
InChIInChI=1S/C12H8BrNO2S/c1-6-2-3-8-9(4-6)16-12-7(11(15)14-8)5-10(13)17-12/h2-5H,1H3,(H,14,15)
InChIKeySKZKXEMGQQDGBA-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The IUPAC name of 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one (CID 118484329) is 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one.
What is the SMILES notation for 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The canonical SMILES for 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one is Cc1ccc2c(c1)Oc1sc(Br)cc1C(=O)N2.
What is the InChIKey of 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The InChIKey is SKZKXEMGQQDGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c1-6-2-3-8-9(4-6)16-12-7(11(15)14-8)5-10(13)17-12/h2-5H,1H3,(H,14,15).
What are the key properties of 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one has a molecular weight of 310.17 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one is sourced from PubChem (CID 118484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).