4-amino-1-benzothiophene-6-carbonitrile

C9H6N2S — CID 90308734

IUPAC4-amino-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(N)c2ccsc2c1
InChIInChI=1S/C9H6N2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-4H,11H2
InChIKeySIVTWSPREQPUNA-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.36
Rot. Bonds

About 4-amino-1-benzothiophene-6-carbonitrile

4-amino-1-benzothiophene-6-carbonitrile (PubChem CID 90308734) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 4-amino-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzothiophene-6-carbonitrile
PubChem CID90308734
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name4-amino-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(N)c2ccsc2c1
InChIInChI=1S/C9H6N2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-4H,11H2
InChIKeySIVTWSPREQPUNA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzothiophene-6-carbonitrile?
The IUPAC name of 4-amino-1-benzothiophene-6-carbonitrile (CID 90308734) is 4-amino-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 4-amino-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 4-amino-1-benzothiophene-6-carbonitrile is N#Cc1cc(N)c2ccsc2c1.
What is the InChIKey of 4-amino-1-benzothiophene-6-carbonitrile?
The InChIKey is SIVTWSPREQPUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-4H,11H2.
What are the key properties of 4-amino-1-benzothiophene-6-carbonitrile?
4-amino-1-benzothiophene-6-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 4-amino-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 90308734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).