2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile

C10H7IN2S — CID 131033805

IUPAC2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(N)cc2sccc2c1I
InChIInChI=1S/C10H7IN2S/c11-10-6(1-3-12)8(13)5-9-7(10)2-4-14-9/h2,4-5H,1,13H2
InChIKeyYOFPPKRPIAEIDW-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.15
Rot. Bonds1

About 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile

2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile (PubChem CID 131033805) has the molecular formula C10H7IN2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
PubChem CID131033805
Molecular FormulaC10H7IN2S
Molecular Weight314.15 g/mol
Exact Mass313.94
IUPAC Name2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile
SMILESN#CCc1c(N)cc2sccc2c1I
InChIInChI=1S/C10H7IN2S/c11-10-6(1-3-12)8(13)5-9-7(10)2-4-14-9/h2,4-5H,1,13H2
InChIKeyYOFPPKRPIAEIDW-UHFFFAOYSA-N
XLogP3.15
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile (CID 131033805) is 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile is N#CCc1c(N)cc2sccc2c1I.
What is the InChIKey of 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is YOFPPKRPIAEIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2S/c11-10-6(1-3-12)8(13)5-9-7(10)2-4-14-9/h2,4-5H,1,13H2.
What are the key properties of 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile?
2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 314.15 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-iodo-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 131033805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).