4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile

C10H5BrClNS — CID 130971923

IUPAC4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(CCl)c(Br)c12
InChIInChI=1S/C10H5BrClNS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,5H,3H2
InChIKeyQMWGEJWQZJJYSD-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.27
Rot. Bonds1

About 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile

4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 130971923) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
PubChem CID130971923
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(CCl)c(Br)c12
InChIInChI=1S/C10H5BrClNS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,5H,3H2
InChIKeyQMWGEJWQZJJYSD-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile 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-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
4-bromo-3-(chloromethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788668
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile (CID 130971923) is 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(CCl)c(Br)c12.
What is the InChIKey of 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is QMWGEJWQZJJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,5H,3H2.
What are the key properties of 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile?
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 286.58 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130971923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).