2-formyl-1-benzothiophene-7-carbonitrile

C10H5NOS — CID 118056504

IUPAC2-formyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2cc(C=O)sc12
InChIInChI=1S/C10H5NOS/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-4,6H
InChIKeyYHRKUSSFHZHSPO-UHFFFAOYSA-N
MW187.22 g/mol
LogP2.59
Rot. Bonds1

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

2-formyl-1-benzothiophene-7-carbonitrile (PubChem CID 118056504) has the molecular formula C10H5NOS and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-formyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name2-formyl-1-benzothiophene-7-carbonitrile
PubChem CID118056504
Molecular FormulaC10H5NOS
Molecular Weight187.22 g/mol
Exact Mass187.01
IUPAC Name2-formyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2cc(C=O)sc12
InChIInChI=1S/C10H5NOS/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-4,6H
InChIKeyYHRKUSSFHZHSPO-UHFFFAOYSA-N
XLogP2.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 2-formyl-1-benzothiophene-7-carbonitrile (CID 118056504) is 2-formyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 2-formyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 2-formyl-1-benzothiophene-7-carbonitrile is N#Cc1cccc2cc(C=O)sc12.
What is the InChIKey of 2-formyl-1-benzothiophene-7-carbonitrile?
The InChIKey is YHRKUSSFHZHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NOS/c11-5-8-3-1-2-7-4-9(6-12)13-10(7)8/h1-4,6H.
What are the key properties of 2-formyl-1-benzothiophene-7-carbonitrile?
2-formyl-1-benzothiophene-7-carbonitrile has a molecular weight of 187.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 118056504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).