4-bromo-2-formyl-1-benzothiophene-5-carbonitrile

C10H4BrNOS — CID 130961033

IUPAC4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(C=O)cc2c1Br
InChIInChI=1S/C10H4BrNOS/c11-10-6(4-12)1-2-9-8(10)3-7(5-13)14-9/h1-3,5H
InChIKeyXELMJCHSWYNOGX-UHFFFAOYSA-N
MW266.12 g/mol
LogP3.35
Rot. Bonds1

About 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile

4-bromo-2-formyl-1-benzothiophene-5-carbonitrile (PubChem CID 130961033) has the molecular formula C10H4BrNOS and a molecular weight of 266.12 g/mol. Its IUPAC name is 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
PubChem CID130961033
Molecular FormulaC10H4BrNOS
Molecular Weight266.12 g/mol
Exact Mass264.92
IUPAC Name4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(C=O)cc2c1Br
InChIInChI=1S/C10H4BrNOS/c11-10-6(4-12)1-2-9-8(10)3-7(5-13)14-9/h1-3,5H
InChIKeyXELMJCHSWYNOGX-UHFFFAOYSA-N
XLogP3.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-formyl-1-benzothiophene-7-carbonitrile
CID 130803481
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
7-fluoro-2-formyl-1-benzothiophene-6-carbonitrile
CID 130926562
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
2-formyl-1-benzothiophene-7-carbonitrile
CID 118056504
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
CID 130803865
4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile (CID 130961033) is 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile is N#Cc1ccc2sc(C=O)cc2c1Br.
What is the InChIKey of 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile?
The InChIKey is XELMJCHSWYNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrNOS/c11-10-6(4-12)1-2-9-8(10)3-7(5-13)14-9/h1-3,5H.
What are the key properties of 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile?
4-bromo-2-formyl-1-benzothiophene-5-carbonitrile has a molecular weight of 266.12 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-formyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130961033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).