6-amino-5-iodo-1-benzothiophene-4-carbonitrile

C9H5IN2S — CID 130788139

IUPAC6-amino-5-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(I)c(N)cc2sccc12
InChIInChI=1S/C9H5IN2S/c10-9-6(4-11)5-1-2-13-8(5)3-7(9)12/h1-3H,12H2
InChIKeyVYZCTRQZESYGKI-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.96
Rot. Bonds

About 6-amino-5-iodo-1-benzothiophene-4-carbonitrile

6-amino-5-iodo-1-benzothiophene-4-carbonitrile (PubChem CID 130788139) has the molecular formula C9H5IN2S and a molecular weight of 300.12 g/mol. Its IUPAC name is 6-amino-5-iodo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-amino-5-iodo-1-benzothiophene-4-carbonitrile
PubChem CID130788139
Molecular FormulaC9H5IN2S
Molecular Weight300.12 g/mol
Exact Mass299.92
IUPAC Name6-amino-5-iodo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(I)c(N)cc2sccc12
InChIInChI=1S/C9H5IN2S/c10-9-6(4-11)5-1-2-13-8(5)3-7(9)12/h1-3H,12H2
InChIKeyVYZCTRQZESYGKI-UHFFFAOYSA-N
XLogP2.96
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-iodo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 6-amino-5-iodo-1-benzothiophene-4-carbonitrile (CID 130788139) is 6-amino-5-iodo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 6-amino-5-iodo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 6-amino-5-iodo-1-benzothiophene-4-carbonitrile is N#Cc1c(I)c(N)cc2sccc12.
What is the InChIKey of 6-amino-5-iodo-1-benzothiophene-4-carbonitrile?
The InChIKey is VYZCTRQZESYGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2S/c10-9-6(4-11)5-1-2-13-8(5)3-7(9)12/h1-3H,12H2.
What are the key properties of 6-amino-5-iodo-1-benzothiophene-4-carbonitrile?
6-amino-5-iodo-1-benzothiophene-4-carbonitrile has a molecular weight of 300.12 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-iodo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130788139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).