7-amino-6-bromo-1-benzothiophene-4-carbonitrile

C9H5BrN2S — CID 130803419

IUPAC7-amino-6-bromo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(Br)c(N)c2sccc12
InChIInChI=1S/C9H5BrN2S/c10-7-3-5(4-11)6-1-2-13-9(6)8(7)12/h1-3H,12H2
InChIKeyZNLTYJJTYPINKM-UHFFFAOYSA-N
MW253.12 g/mol
LogP3.12
Rot. Bonds

About 7-amino-6-bromo-1-benzothiophene-4-carbonitrile

7-amino-6-bromo-1-benzothiophene-4-carbonitrile (PubChem CID 130803419) has the molecular formula C9H5BrN2S and a molecular weight of 253.12 g/mol. Its IUPAC name is 7-amino-6-bromo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-amino-6-bromo-1-benzothiophene-4-carbonitrile
PubChem CID130803419
Molecular FormulaC9H5BrN2S
Molecular Weight253.12 g/mol
Exact Mass251.94
IUPAC Name7-amino-6-bromo-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(Br)c(N)c2sccc12
InChIInChI=1S/C9H5BrN2S/c10-7-3-5(4-11)6-1-2-13-9(6)8(7)12/h1-3H,12H2
InChIKeyZNLTYJJTYPINKM-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

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
7-fluoro-6-methyl-1-benzothiophene-4-carbonitrile
CID 131215711
5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131034398
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
7-amino-5-bromo-1-benzothiophene-6-carbonitrile
CID 131053444
7-(chloromethyl)-6-iodo-1-benzothiophene-4-carbonitrile
CID 130951708
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
7-fluoro-4-methyl-1-benzothiophene-6-carbonitrile
CID 131054009
4,7-dichloro-1-benzothiophene-5-carbonitrile
CID 91882062
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-bromo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-amino-6-bromo-1-benzothiophene-4-carbonitrile (CID 130803419) is 7-amino-6-bromo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-amino-6-bromo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-amino-6-bromo-1-benzothiophene-4-carbonitrile is N#Cc1cc(Br)c(N)c2sccc12.
What is the InChIKey of 7-amino-6-bromo-1-benzothiophene-4-carbonitrile?
The InChIKey is ZNLTYJJTYPINKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2S/c10-7-3-5(4-11)6-1-2-13-9(6)8(7)12/h1-3H,12H2.
What are the key properties of 7-amino-6-bromo-1-benzothiophene-4-carbonitrile?
7-amino-6-bromo-1-benzothiophene-4-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 7-amino-6-bromo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130803419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).