5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile

C10H7BrN2S — CID 130961310

IUPAC5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(CBr)c2cc1N
InChIInChI=1S/C10H7BrN2S/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5H,3,13H2
InChIKeyKNKRULOMJJWANB-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.25
Rot. Bonds1

About 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile

5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile (PubChem CID 130961310) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
PubChem CID130961310
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(CBr)c2cc1N
InChIInChI=1S/C10H7BrN2S/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5H,3,13H2
InChIKeyKNKRULOMJJWANB-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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Related Compounds

3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
2,5-diamino-1-benzothiophene-6-carbonitrile
CID 130839073
5-(bromomethyl)-6-methyl-1-benzothiophen-3-amine
CID 130883990
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile (CID 130961310) is 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile is N#Cc1cc2scc(CBr)c2cc1N.
What is the InChIKey of 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile?
The InChIKey is KNKRULOMJJWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5H,3,13H2.
What are the key properties of 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile?
5-amino-3-(bromomethyl)-1-benzothiophene-6-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 5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).