5-bromo-4-chloro-1-benzothiophene-3-carbonitrile

C9H3BrClNS — CID 130820869

IUPAC5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Br)c(Cl)c12
InChIInChI=1S/C9H3BrClNS/c10-6-1-2-7-8(9(6)11)5(3-12)4-13-7/h1-2,4H
InChIKeyLYYGSNLFKTVAAD-UHFFFAOYSA-N
MW272.55 g/mol
LogP4.19
Rot. Bonds

About 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile

5-bromo-4-chloro-1-benzothiophene-3-carbonitrile (PubChem CID 130820869) has the molecular formula C9H3BrClNS and a molecular weight of 272.55 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
PubChem CID130820869
Molecular FormulaC9H3BrClNS
Molecular Weight272.55 g/mol
Exact Mass270.89
IUPAC Name5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(Br)c(Cl)c12
InChIInChI=1S/C9H3BrClNS/c10-6-1-2-7-8(9(6)11)5(3-12)4-13-7/h1-2,4H
InChIKeyLYYGSNLFKTVAAD-UHFFFAOYSA-N
XLogP4.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-4-chloro-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-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
3,6-dibromo-2-chlorobenzonitrile
CID 169336599
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile (CID 130820869) is 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(Br)c(Cl)c12.
What is the InChIKey of 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile?
The InChIKey is LYYGSNLFKTVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClNS/c10-6-1-2-7-8(9(6)11)5(3-12)4-13-7/h1-2,4H.
What are the key properties of 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile?
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile has a molecular weight of 272.55 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130820869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).