6-amino-7-fluoro-1-benzothiophene-4-carbonitrile

C9H5FN2S — CID 130883127

IUPAC6-amino-7-fluoro-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(N)c(F)c2sccc12
InChIInChI=1S/C9H5FN2S/c10-8-7(12)3-5(4-11)6-1-2-13-9(6)8/h1-3H,12H2
InChIKeyYRCXKIFJAFEMGY-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.49
Rot. Bonds

About 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile

6-amino-7-fluoro-1-benzothiophene-4-carbonitrile (PubChem CID 130883127) has the molecular formula C9H5FN2S and a molecular weight of 192.22 g/mol. Its IUPAC name is 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-amino-7-fluoro-1-benzothiophene-4-carbonitrile
PubChem CID130883127
Molecular FormulaC9H5FN2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Name6-amino-7-fluoro-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(N)c(F)c2sccc12
InChIInChI=1S/C9H5FN2S/c10-8-7(12)3-5(4-11)6-1-2-13-9(6)8/h1-3H,12H2
InChIKeyYRCXKIFJAFEMGY-UHFFFAOYSA-N
XLogP2.49
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.49
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-7-fluoro-1-benzothiophene-4-carbonitrile?
The IUPAC name of 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile (CID 130883127) is 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile is N#Cc1cc(N)c(F)c2sccc12.
What is the InChIKey of 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile?
The InChIKey is YRCXKIFJAFEMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2S/c10-8-7(12)3-5(4-11)6-1-2-13-9(6)8/h1-3H,12H2.
What are the key properties of 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile?
6-amino-7-fluoro-1-benzothiophene-4-carbonitrile has a molecular weight of 192.22 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130883127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).