7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile

C10H5BrClNS — CID 130816528

IUPAC7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(Br)c2sc(CCl)cc2c1
InChIInChI=1S/C10H5BrClNS/c11-9-2-6(5-13)1-7-3-8(4-12)14-10(7)9/h1-3H,4H2
InChIKeyDSQRVWVAQUUHOH-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.27
Rot. Bonds1

About 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile

7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile (PubChem CID 130816528) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
PubChem CID130816528
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(Br)c2sc(CCl)cc2c1
InChIInChI=1S/C10H5BrClNS/c11-9-2-6(5-13)1-7-3-8(4-12)14-10(7)9/h1-3H,4H2
InChIKeyDSQRVWVAQUUHOH-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 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile 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-2-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile (CID 130816528) is 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile is N#Cc1cc(Br)c2sc(CCl)cc2c1.
What is the InChIKey of 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile?
The InChIKey is DSQRVWVAQUUHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-9-2-6(5-13)1-7-3-8(4-12)14-10(7)9/h1-3H,4H2.
What are the key properties of 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile?
7-bromo-2-(chloromethyl)-1-benzothiophene-5-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 7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130816528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).