3-amino-6-bromo-1-benzothiophene-2-carbonitrile

C9H5BrN2S — CID 131214567

IUPAC3-amino-6-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(Br)ccc2c1N
InChIInChI=1S/C9H5BrN2S/c10-5-1-2-6-7(3-5)13-8(4-11)9(6)12/h1-3H,12H2
InChIKeyNLWDCKGEJSIVSV-UHFFFAOYSA-N
MW253.12 g/mol
LogP3.12
Rot. Bonds

About 3-amino-6-bromo-1-benzothiophene-2-carbonitrile

3-amino-6-bromo-1-benzothiophene-2-carbonitrile (PubChem CID 131214567) has the molecular formula C9H5BrN2S and a molecular weight of 253.12 g/mol. Its IUPAC name is 3-amino-6-bromo-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-bromo-1-benzothiophene-2-carbonitrile
PubChem CID131214567
Molecular FormulaC9H5BrN2S
Molecular Weight253.12 g/mol
Exact Mass251.94
IUPAC Name3-amino-6-bromo-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(Br)ccc2c1N
InChIInChI=1S/C9H5BrN2S/c10-5-1-2-6-7(3-5)13-8(4-11)9(6)12/h1-3H,12H2
InChIKeyNLWDCKGEJSIVSV-UHFFFAOYSA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-amino-6-bromo-1-benzothiophene-2-carbonitrile (CID 131214567) is 3-amino-6-bromo-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-6-bromo-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-amino-6-bromo-1-benzothiophene-2-carbonitrile is N#Cc1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-1-benzothiophene-2-carbonitrile?
The InChIKey is NLWDCKGEJSIVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S/c10-5-1-2-6-7(3-5)13-8(4-11)9(6)12/h1-3H,12H2.
What are the key properties of 3-amino-6-bromo-1-benzothiophene-2-carbonitrile?
3-amino-6-bromo-1-benzothiophene-2-carbonitrile has a molecular weight of 253.12 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131214567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).