3-formyl-2-iodo-1-benzothiophene-7-carbonitrile

C10H4INOS — CID 130866004

IUPAC3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2c(C=O)c(I)sc12
InChIInChI=1S/C10H4INOS/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-3,5H
InChIKeyZOALJHSELLFHDG-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.19
Rot. Bonds1

About 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile

3-formyl-2-iodo-1-benzothiophene-7-carbonitrile (PubChem CID 130866004) has the molecular formula C10H4INOS and a molecular weight of 313.12 g/mol. Its IUPAC name is 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
PubChem CID130866004
Molecular FormulaC10H4INOS
Molecular Weight313.12 g/mol
Exact Mass312.91
IUPAC Name3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2c(C=O)c(I)sc12
InChIInChI=1S/C10H4INOS/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-3,5H
InChIKeyZOALJHSELLFHDG-UHFFFAOYSA-N
XLogP3.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile (CID 130866004) is 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile is N#Cc1cccc2c(C=O)c(I)sc12.
What is the InChIKey of 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile?
The InChIKey is ZOALJHSELLFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4INOS/c11-10-8(5-13)7-3-1-2-6(4-12)9(7)14-10/h1-3,5H.
What are the key properties of 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile?
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile has a molecular weight of 313.12 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-iodo-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130866004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).