5-amino-7-bromo-1-benzothiophene-3-carbonitrile

C9H5BrN2S — CID 131030863

IUPAC5-amino-7-bromo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(Br)cc(N)cc12
InChIInChI=1S/C9H5BrN2S/c10-8-2-6(12)1-7-5(3-11)4-13-9(7)8/h1-2,4H,12H2
InChIKeyNMCLHBQVTXRUDZ-UHFFFAOYSA-N
MW253.12 g/mol
LogP3.12
Rot. Bonds

About 5-amino-7-bromo-1-benzothiophene-3-carbonitrile

5-amino-7-bromo-1-benzothiophene-3-carbonitrile (PubChem CID 131030863) has the molecular formula C9H5BrN2S and a molecular weight of 253.12 g/mol. Its IUPAC name is 5-amino-7-bromo-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-amino-7-bromo-1-benzothiophene-3-carbonitrile
PubChem CID131030863
Molecular FormulaC9H5BrN2S
Molecular Weight253.12 g/mol
Exact Mass251.94
IUPAC Name5-amino-7-bromo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(Br)cc(N)cc12
InChIInChI=1S/C9H5BrN2S/c10-8-2-6(12)1-7-5(3-11)4-13-9(7)8/h1-2,4H,12H2
InChIKeyNMCLHBQVTXRUDZ-UHFFFAOYSA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-7-bromo-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-bromo-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-amino-7-bromo-1-benzothiophene-3-carbonitrile (CID 131030863) is 5-amino-7-bromo-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-amino-7-bromo-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-amino-7-bromo-1-benzothiophene-3-carbonitrile is N#Cc1csc2c(Br)cc(N)cc12.
What is the InChIKey of 5-amino-7-bromo-1-benzothiophene-3-carbonitrile?
The InChIKey is NMCLHBQVTXRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S/c10-8-2-6(12)1-7-5(3-11)4-13-9(7)8/h1-2,4H,12H2.
What are the key properties of 5-amino-7-bromo-1-benzothiophene-3-carbonitrile?
5-amino-7-bromo-1-benzothiophene-3-carbonitrile has a molecular weight of 253.12 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-bromo-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131030863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).