4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile

C10H6F2N2OS — CID 131528409

IUPAC4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(N)c2c1OC(F)F
InChIInChI=1S/C10H6F2N2OS/c11-10(12)15-9-7(4-13)16-6-3-1-2-5(14)8(6)9/h1-3,10H,14H2
InChIKeySKIYTJGFFNFALS-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.96
Rot. Bonds2

About 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile

4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile (PubChem CID 131528409) has the molecular formula C10H6F2N2OS and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile
PubChem CID131528409
Molecular FormulaC10H6F2N2OS
Molecular Weight240.23 g/mol
Exact Mass240.02
IUPAC Name4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(N)c2c1OC(F)F
InChIInChI=1S/C10H6F2N2OS/c11-10(12)15-9-7(4-13)16-6-3-1-2-5(14)8(6)9/h1-3,10H,14H2
InChIKeySKIYTJGFFNFALS-UHFFFAOYSA-N
XLogP2.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(difluoromethoxy)-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 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile (CID 131528409) is 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile is N#Cc1sc2cccc(N)c2c1OC(F)F.
What is the InChIKey of 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile?
The InChIKey is SKIYTJGFFNFALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2OS/c11-10(12)15-9-7(4-13)16-6-3-1-2-5(14)8(6)9/h1-3,10H,14H2.
What are the key properties of 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile?
4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile has a molecular weight of 240.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(difluoromethoxy)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131528409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).