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

C10H7BrN2S — CID 130792322

IUPAC2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(N)c(CBr)c2c1
InChIInChI=1S/C10H7BrN2S/c11-4-8-7-3-6(5-12)1-2-9(7)14-10(8)13/h1-3H,4,13H2
InChIKeyUEXIBBGXCBRWQE-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.25
Rot. Bonds1

About 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile

2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile (PubChem CID 130792322) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
PubChem CID130792322
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(N)c(CBr)c2c1
InChIInChI=1S/C10H7BrN2S/c11-4-8-7-3-6(5-12)1-2-9(7)14-10(8)13/h1-3H,4,13H2
InChIKeyUEXIBBGXCBRWQE-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'}

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Related Compounds

3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
3-methyl-1-benzothiophene-2,5-dicarbonitrile
CID 130942345
6-amino-3-(bromomethyl)-1-benzothiophene-2-carbonitrile
CID 130941960
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
CID 131091435
4-(bromomethyl)-2-ethyl-1-benzothiophen-5-amine
CID 130788319
2-amino-1-benzothiophene-6-carbonitrile
CID 46908319
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile (CID 130792322) is 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile is N#Cc1ccc2sc(N)c(CBr)c2c1.
What is the InChIKey of 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile?
The InChIKey is UEXIBBGXCBRWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-4-8-7-3-6(5-12)1-2-9(7)14-10(8)13/h1-3H,4,13H2.
What are the key properties of 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile?
2-amino-3-(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 2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130792322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).