3-amino-1-benzothiophene-2-carbonitrile

C9H6N2S — CID 821951

IUPAC3-amino-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1N
InChIInChI=1S/C9H6N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2
InChIKeyUJPNEVVIUIZNTR-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.36
Rot. Bonds

About 3-amino-1-benzothiophene-2-carbonitrile

3-amino-1-benzothiophene-2-carbonitrile (PubChem CID 821951) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 3-amino-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-benzothiophene-2-carbonitrile
PubChem CID821951
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name3-amino-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccccc2c1N
InChIInChI=1S/C9H6N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2
InChIKeyUJPNEVVIUIZNTR-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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-amino-1-benzothiophene-2-carbonitrile (CID 821951) is 3-amino-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-amino-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccccc2c1N.
What is the InChIKey of 3-amino-1-benzothiophene-2-carbonitrile?
The InChIKey is UJPNEVVIUIZNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2.
What are the key properties of 3-amino-1-benzothiophene-2-carbonitrile?
3-amino-1-benzothiophene-2-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 3-amino-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 821951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).