4-amino-7-iodo-1-benzothiophene-2-carbonitrile

C9H5IN2S — CID 131080405

IUPAC4-amino-7-iodo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(N)ccc(I)c2s1
InChIInChI=1S/C9H5IN2S/c10-7-1-2-8(12)6-3-5(4-11)13-9(6)7/h1-3H,12H2
InChIKeyQVFDDLPXKUVGPM-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.96
Rot. Bonds

About 4-amino-7-iodo-1-benzothiophene-2-carbonitrile

4-amino-7-iodo-1-benzothiophene-2-carbonitrile (PubChem CID 131080405) has the molecular formula C9H5IN2S and a molecular weight of 300.12 g/mol. Its IUPAC name is 4-amino-7-iodo-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-amino-7-iodo-1-benzothiophene-2-carbonitrile
PubChem CID131080405
Molecular FormulaC9H5IN2S
Molecular Weight300.12 g/mol
Exact Mass299.92
IUPAC Name4-amino-7-iodo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(N)ccc(I)c2s1
InChIInChI=1S/C9H5IN2S/c10-7-1-2-8(12)6-3-5(4-11)13-9(6)7/h1-3H,12H2
InChIKeyQVFDDLPXKUVGPM-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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Related Compounds

4-amino-7-iodo-1-benzothiophene-2-thiol
CID 130951779
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
4-iodothieno[2,3-c]pyridine-2-carbonitrile
CID 142031513
4-amino-5-chlorothiophene-2-carbonitrile
CID 82415710
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
4-amino-2-formyl-1-benzothiophene-7-carbonitrile
CID 130803481
4,6-bis(trifluoromethyl)thieno[2,3-c]thiophene-2-carbonitrile
CID 131986514
7-amino-5-methylsulfanyl-1-benzothiophene-2-carbonitrile
CID 130866432
5-iodo-7-methyl-1-benzothiophene-2-carbonitrile
CID 131080419
3,5-diamino-4-iodobenzonitrile
CID 131292855
4-amino-5-nitrothiophene-2-carbonitrile
CID 164646337

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-iodo-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-amino-7-iodo-1-benzothiophene-2-carbonitrile (CID 131080405) is 4-amino-7-iodo-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-amino-7-iodo-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-amino-7-iodo-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(N)ccc(I)c2s1.
What is the InChIKey of 4-amino-7-iodo-1-benzothiophene-2-carbonitrile?
The InChIKey is QVFDDLPXKUVGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2S/c10-7-1-2-8(12)6-3-5(4-11)13-9(6)7/h1-3H,12H2.
What are the key properties of 4-amino-7-iodo-1-benzothiophene-2-carbonitrile?
4-amino-7-iodo-1-benzothiophene-2-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 4-amino-7-iodo-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131080405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).