1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone

C10H9BrN2OS — CID 157419516

IUPAC1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone
SMILESCC(=O)C1=Cc2sc(Br)cc2N=C(N)C1
InChIInChI=1S/C10H9BrN2OS/c1-5(14)6-2-8-7(4-9(11)15-8)13-10(12)3-6/h2,4H,3H2,1H3,(H2,12,13)
InChIKeyXROHVTFUEZXEGO-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.88
Rot. Bonds1

About 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone

1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone (PubChem CID 157419516) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone
PubChem CID157419516
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone
SMILESCC(=O)C1=Cc2sc(Br)cc2N=C(N)C1
InChIInChI=1S/C10H9BrN2OS/c1-5(14)6-2-8-7(4-9(11)15-8)13-10(12)3-6/h2,4H,3H2,1H3,(H2,12,13)
InChIKeyXROHVTFUEZXEGO-UHFFFAOYSA-N
XLogP2.88
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone?
The IUPAC name of 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone (CID 157419516) is 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone?
The canonical SMILES for 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone is CC(=O)C1=Cc2sc(Br)cc2N=C(N)C1.
What is the InChIKey of 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone?
The InChIKey is XROHVTFUEZXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-5(14)6-2-8-7(4-9(11)15-8)13-10(12)3-6/h2,4H,3H2,1H3,(H2,12,13).
What are the key properties of 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone?
1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone has a molecular weight of 285.17 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromo-6H-thieno[3,2-b]azepin-7-yl)ethanone is sourced from PubChem (CID 157419516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).