2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C9H12BrNS — CID 11521619

IUPAC2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCC1CNCCc2sc(Br)cc21
InChIInChI=1S/C9H12BrNS/c1-6-5-11-3-2-8-7(6)4-9(10)12-8/h4,6,11H,2-3,5H2,1H3
InChIKeyAVFJQVSPBXNQBF-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.76
Rot. Bonds

About 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11521619) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11521619
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCC1CNCCc2sc(Br)cc21
InChIInChI=1S/C9H12BrNS/c1-6-5-11-3-2-8-7(6)4-9(10)12-8/h4,6,11H,2-3,5H2,1H3
InChIKeyAVFJQVSPBXNQBF-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11521619) is 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is CC1CNCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is AVFJQVSPBXNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-6-5-11-3-2-8-7(6)4-9(10)12-8/h4,6,11H,2-3,5H2,1H3.
What are the key properties of 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 246.17 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11521619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).