3-amino-5-fluoro-1-benzothiophene-2-carbonitrile

C9H5FN2S — CID 83818130

IUPAC3-amino-5-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(F)cc2c1N
InChIInChI=1S/C9H5FN2S/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3H,12H2
InChIKeyRKXZWQJEMOBXNZ-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.49
Rot. Bonds

About 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile

3-amino-5-fluoro-1-benzothiophene-2-carbonitrile (PubChem CID 83818130) has the molecular formula C9H5FN2S and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-fluoro-1-benzothiophene-2-carbonitrile
PubChem CID83818130
Molecular FormulaC9H5FN2S
Molecular Weight192.22 g/mol
Exact Mass192.02
IUPAC Name3-amino-5-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(F)cc2c1N
InChIInChI=1S/C9H5FN2S/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3H,12H2
InChIKeyRKXZWQJEMOBXNZ-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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile (CID 83818130) is 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccc(F)cc2c1N.
What is the InChIKey of 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile?
The InChIKey is RKXZWQJEMOBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2S/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3H,12H2.
What are the key properties of 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile?
3-amino-5-fluoro-1-benzothiophene-2-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 3-amino-5-fluoro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 83818130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).