2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile

C10H7BrN2S — CID 130941807

IUPAC2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(Br)c(N)c2sccc12
InChIInChI=1S/C10H7BrN2S/c11-8-5-6(1-3-12)7-2-4-14-10(7)9(8)13/h2,4-5H,1,13H2
InChIKeyNPNHHWNNIKYWGN-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.31
Rot. Bonds1

About 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile

2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130941807) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
PubChem CID130941807
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(Br)c(N)c2sccc12
InChIInChI=1S/C10H7BrN2S/c11-8-5-6(1-3-12)7-2-4-14-10(7)9(8)13/h2,4-5H,1,13H2
InChIKeyNPNHHWNNIKYWGN-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
7-amino-6-bromo-1-benzothiophene-4-carbonitrile
CID 130803419
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130821249
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
2-(7-bromo-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130816524
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
4-amino-6-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 131060039
2-(4-amino-6-chloro-1-benzothiophen-5-yl)acetonitrile
CID 130866031
7-amino-5-bromo-1-benzothiophene-6-carbonitrile
CID 131053444
2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
CID 131321805
2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
CID 131368314

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile (CID 130941807) is 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile is N#CCc1cc(Br)c(N)c2sccc12.
What is the InChIKey of 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is NPNHHWNNIKYWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-8-5-6(1-3-12)7-2-4-14-10(7)9(8)13/h2,4-5H,1,13H2.
What are the key properties of 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile?
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 267.15 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130941807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).