6-amino-1-benzothiophene-3-carbonitrile;hydrochloride

C9H7ClN2S — CID 163225894

IUPAC6-amino-1-benzothiophene-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1csc2cc(N)ccc12
InChIInChI=1S/C9H6N2S.ClH/c10-4-6-5-12-9-3-7(11)1-2-8(6)9;/h1-3,5H,11H2;1H
InChIKeyDIDDWROUVPLSHD-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.78
Rot. Bonds

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

6-amino-1-benzothiophene-3-carbonitrile;hydrochloride (PubChem CID 163225894) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-amino-1-benzothiophene-3-carbonitrile;hydrochloride
PubChem CID163225894
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name6-amino-1-benzothiophene-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1csc2cc(N)ccc12
InChIInChI=1S/C9H6N2S.ClH/c10-4-6-5-12-9-3-7(11)1-2-8(6)9;/h1-3,5H,11H2;1H
InChIKeyDIDDWROUVPLSHD-UHFFFAOYSA-N
XLogP2.78
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.78
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 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride?
The IUPAC name of 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride (CID 163225894) is 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride.
What is the SMILES notation for 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride?
The canonical SMILES for 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride is Cl.N#Cc1csc2cc(N)ccc12.
What is the InChIKey of 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride?
The InChIKey is DIDDWROUVPLSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S.ClH/c10-4-6-5-12-9-3-7(11)1-2-8(6)9;/h1-3,5H,11H2;1H.
What are the key properties of 6-amino-1-benzothiophene-3-carbonitrile;hydrochloride?
6-amino-1-benzothiophene-3-carbonitrile;hydrochloride has a molecular weight of 210.69 g/mol, XLogP of 2.78, 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;hydrochloride is sourced from PubChem (CID 163225894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).