4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile

C10H7BrN2S — CID 131060039

IUPAC4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(CBr)cc2sccc2c1N
InChIInChI=1S/C10H7BrN2S/c11-4-6-3-9-7(1-2-14-9)10(13)8(6)5-12/h1-3H,4,13H2
InChIKeyPJJIKAWOKWGRFN-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.25
Rot. Bonds1

About 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile

4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile (PubChem CID 131060039) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
PubChem CID131060039
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1c(CBr)cc2sccc2c1N
InChIInChI=1S/C10H7BrN2S/c11-4-6-3-9-7(1-2-14-9)10(13)8(6)5-12/h1-3H,4,13H2
InChIKeyPJJIKAWOKWGRFN-UHFFFAOYSA-N
XLogP3.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile (CID 131060039) is 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile is N#Cc1c(CBr)cc2sccc2c1N.
What is the InChIKey of 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The InChIKey is PJJIKAWOKWGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-4-6-3-9-7(1-2-14-9)10(13)8(6)5-12/h1-3H,4,13H2.
What are the key properties of 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile?
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile has a molecular weight of 267.15 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131060039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).