2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile

C10H7IN2S — CID 130898438

IUPAC2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1c(I)ccc2cc(N)sc12
InChIInChI=1S/C10H7IN2S/c11-8-2-1-6-5-9(13)14-10(6)7(8)3-4-12/h1-2,5H,3,13H2
InChIKeyGVUYKIOMTDVWBL-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.15
Rot. Bonds1

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

2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130898438) has the molecular formula C10H7IN2S and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
PubChem CID130898438
Molecular FormulaC10H7IN2S
Molecular Weight314.15 g/mol
Exact Mass313.94
IUPAC Name2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1c(I)ccc2cc(N)sc12
InChIInChI=1S/C10H7IN2S/c11-8-2-1-6-5-9(13)14-10(6)7(8)3-4-12/h1-2,5H,3,13H2
InChIKeyGVUYKIOMTDVWBL-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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile (CID 130898438) is 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile is N#CCc1c(I)ccc2cc(N)sc12.
What is the InChIKey of 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is GVUYKIOMTDVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2S/c11-8-2-1-6-5-9(13)14-10(6)7(8)3-4-12/h1-2,5H,3,13H2.
What are the key properties of 2-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile?
2-(2-amino-6-iodo-1-benzothiophen-7-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-(2-amino-6-iodo-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130898438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).