N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide

C17H12F2N2O2S — CID 14783936

IUPACN-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1C(=O)N2CCSc3cccc1c32
InChIInChI=1S/C17H12F2N2O2S/c18-9-4-5-12(11(19)8-9)20-16(22)14-10-2-1-3-13-15(10)21(17(14)23)6-7-24-13/h1-5,8,14H,6-7H2,(H,20,22)
InChIKeyBACWUBNBOUWNAR-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.14
Rot. Bonds2

About N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide

N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide (PubChem CID 14783936) has the molecular formula C17H12F2N2O2S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide
PubChem CID14783936
Molecular FormulaC17H12F2N2O2S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1C(=O)N2CCSc3cccc1c32
InChIInChI=1S/C17H12F2N2O2S/c18-9-4-5-12(11(19)8-9)20-16(22)14-10-2-1-3-13-15(10)21(17(14)23)6-7-24-13/h1-5,8,14H,6-7H2,(H,20,22)
InChIKeyBACWUBNBOUWNAR-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide 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 N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide (CID 14783936) is N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide is O=C(Nc1ccc(F)cc1F)C1C(=O)N2CCSc3cccc1c32.
What is the InChIKey of N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide?
The InChIKey is BACWUBNBOUWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2S/c18-9-4-5-12(11(19)8-9)20-16(22)14-10-2-1-3-13-15(10)21(17(14)23)6-7-24-13/h1-5,8,14H,6-7H2,(H,20,22).
What are the key properties of N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide?
N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide is sourced from PubChem (CID 14783936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).