6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile

C9H6N2OS — CID 131138174

IUPAC6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(N)ccc2c1O
InChIInChI=1S/C9H6N2OS/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,12H,11H2
InChIKeyFTFNXUCIVPLJKU-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.06
Rot. Bonds

About 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile

6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile (PubChem CID 131138174) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile
PubChem CID131138174
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(N)ccc2c1O
InChIInChI=1S/C9H6N2OS/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,12H,11H2
InChIKeyFTFNXUCIVPLJKU-UHFFFAOYSA-N
XLogP2.06
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile?
The IUPAC name of 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile (CID 131138174) is 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile is N#Cc1sc2cc(N)ccc2c1O.
What is the InChIKey of 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile?
The InChIKey is FTFNXUCIVPLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c10-4-8-9(12)6-2-1-5(11)3-7(6)13-8/h1-3,12H,11H2.
What are the key properties of 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile?
6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile has a molecular weight of 190.23 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-hydroxy-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131138174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).