2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile

C9H10N2S — CID 69353785

IUPAC2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#CC1C(N)SC2=CC=CCC21
InChIInChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-2,4,6-7,9H,3,11H2
InChIKeyUKLPNNNKRKLOAS-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.62
Rot. Bonds

About 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 69353785) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID69353785
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#CC1C(N)SC2=CC=CCC21
InChIInChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-2,4,6-7,9H,3,11H2
InChIKeyUKLPNNNKRKLOAS-UHFFFAOYSA-N
XLogP1.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-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 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile (CID 69353785) is 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile is N#CC1C(N)SC2=CC=CCC21.
What is the InChIKey of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is UKLPNNNKRKLOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-2,4,6-7,9H,3,11H2.
What are the key properties of 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile?
2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3,3a,4-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 69353785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).