6-amino-1-benzothiophene-3-carbonitrile

C9H6N2S — CID 131623353

IUPAC6-amino-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2cc(N)ccc12
InChIInChI=1S/C9H6N2S/c10-4-6-5-12-9-3-7(11)1-2-8(6)9/h1-3,5H,11H2
InChIKeySTRDCOVMXBUYCU-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.36
Rot. Bonds

About 6-amino-1-benzothiophene-3-carbonitrile

6-amino-1-benzothiophene-3-carbonitrile (PubChem CID 131623353) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 6-amino-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzothiophene-3-carbonitrile
PubChem CID131623353
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name6-amino-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2cc(N)ccc12
InChIInChI=1S/C9H6N2S/c10-4-6-5-12-9-3-7(11)1-2-8(6)9/h1-3,5H,11H2
InChIKeySTRDCOVMXBUYCU-UHFFFAOYSA-N
XLogP2.36
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-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 6-amino-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-amino-1-benzothiophene-3-carbonitrile (CID 131623353) is 6-amino-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-amino-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-amino-1-benzothiophene-3-carbonitrile is N#Cc1csc2cc(N)ccc12.
What is the InChIKey of 6-amino-1-benzothiophene-3-carbonitrile?
The InChIKey is STRDCOVMXBUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-4-6-5-12-9-3-7(11)1-2-8(6)9/h1-3,5H,11H2.
What are the key properties of 6-amino-1-benzothiophene-3-carbonitrile?
6-amino-1-benzothiophene-3-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131623353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).