2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile

C10H8N2OS — CID 131060134

IUPAC2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(O)ccc2scc(N)c12
InChIInChI=1S/C10H8N2OS/c11-4-3-6-8(13)1-2-9-10(6)7(12)5-14-9/h1-2,5,13H,3,12H2
InChIKeyWJBSMYBWTVIPSM-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.26
Rot. Bonds1

About 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile

2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131060134) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
PubChem CID131060134
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(O)ccc2scc(N)c12
InChIInChI=1S/C10H8N2OS/c11-4-3-6-8(13)1-2-9-10(6)7(12)5-14-9/h1-2,5,13H,3,12H2
InChIKeyWJBSMYBWTVIPSM-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile (CID 131060134) is 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(O)ccc2scc(N)c12.
What is the InChIKey of 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is WJBSMYBWTVIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-4-3-6-8(13)1-2-9-10(6)7(12)5-14-9/h1-2,5,13H,3,12H2.
What are the key properties of 2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
2-(3-amino-5-hydroxy-1-benzothiophen-4-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-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131060134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).