(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone

C12H15BrClNOS — CID 107966335

IUPAC(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCCCCC1CCl
InChIInChI=1S/C12H15BrClNOS/c13-11-6-9(8-17-11)12(16)15-5-3-1-2-4-10(15)7-14/h6,8,10H,1-5,7H2
InChIKeyZJOAZCCIBMIRNN-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.13
Rot. Bonds2

About (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone

(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone (PubChem CID 107966335) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
PubChem CID107966335
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCCCCC1CCl
InChIInChI=1S/C12H15BrClNOS/c13-11-6-9(8-17-11)12(16)15-5-3-1-2-4-10(15)7-14/h6,8,10H,1-5,7H2
InChIKeyZJOAZCCIBMIRNN-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone 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

(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63395147
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone (CID 107966335) is (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone is O=C(c1csc(Br)c1)N1CCCCCC1CCl.
What is the InChIKey of (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone?
The InChIKey is ZJOAZCCIBMIRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c13-11-6-9(8-17-11)12(16)15-5-3-1-2-4-10(15)7-14/h6,8,10H,1-5,7H2.
What are the key properties of (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone?
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone has a molecular weight of 336.68 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone is sourced from PubChem (CID 107966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).