7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene

C10H8BrClOS — CID 130839726

IUPAC7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
SMILESCOc1sc2c(Br)cccc2c1CCl
InChIInChI=1S/C10H8BrClOS/c1-13-10-7(5-12)6-3-2-4-8(11)9(6)14-10/h2-4H,5H2,1H3
InChIKeyNKOBICKFEMJVCL-UHFFFAOYSA-N
MW291.60 g/mol
LogP4.41
Rot. Bonds2

About 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene

7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene (PubChem CID 130839726) has the molecular formula C10H8BrClOS and a molecular weight of 291.60 g/mol. Its IUPAC name is 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
PubChem CID130839726
Molecular FormulaC10H8BrClOS
Molecular Weight291.60 g/mol
Exact Mass289.92
IUPAC Name7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
SMILESCOc1sc2c(Br)cccc2c1CCl
InChIInChI=1S/C10H8BrClOS/c1-13-10-7(5-12)6-3-2-4-8(11)9(6)14-10/h2-4H,5H2,1H3
InChIKeyNKOBICKFEMJVCL-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene 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 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene?
The IUPAC name of 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene (CID 130839726) is 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene?
The canonical SMILES for 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene is COc1sc2c(Br)cccc2c1CCl.
What is the InChIKey of 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene?
The InChIKey is NKOBICKFEMJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClOS/c1-13-10-7(5-12)6-3-2-4-8(11)9(6)14-10/h2-4H,5H2,1H3.
What are the key properties of 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene?
7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene has a molecular weight of 291.60 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene is sourced from PubChem (CID 130839726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).