2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile

C10H8N2OS — CID 131096751

IUPAC2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1c(O)sc2ccc(N)cc12
InChIInChI=1S/C10H8N2OS/c11-4-3-7-8-5-6(12)1-2-9(8)14-10(7)13/h1-2,5,13H,3,12H2
InChIKeyWCJGKXVEKCCERD-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.26
Rot. Bonds1

About 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile

2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile (PubChem CID 131096751) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
PubChem CID131096751
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile
SMILESN#CCc1c(O)sc2ccc(N)cc12
InChIInChI=1S/C10H8N2OS/c11-4-3-7-8-5-6(12)1-2-9(8)14-10(7)13/h1-2,5,13H,3,12H2
InChIKeyWCJGKXVEKCCERD-UHFFFAOYSA-N
XLogP2.26
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile (CID 131096751) is 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile is N#CCc1c(O)sc2ccc(N)cc12.
What is the InChIKey of 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is WCJGKXVEKCCERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-4-3-7-8-5-6(12)1-2-9(8)14-10(7)13/h1-2,5,13H,3,12H2.
What are the key properties of 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile?
2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-hydroxy-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 131096751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).