6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

C21H19NO2S — CID 171145482

IUPAC6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCC1=CC(C)(C)N2C(=O)C(=CC(=O)c3cccs3)c3cc(C)cc1c32
InChIInChI=1S/C21H19NO2S/c1-12-8-14-13(2)11-21(3,4)22-19(14)15(9-12)16(20(22)24)10-17(23)18-6-5-7-25-18/h5-11H,1-4H3
InChIKeyHYZNJVBMSBOPKA-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.86
Rot. Bonds2

About 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 171145482) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID171145482
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCC1=CC(C)(C)N2C(=O)C(=CC(=O)c3cccs3)c3cc(C)cc1c32
InChIInChI=1S/C21H19NO2S/c1-12-8-14-13(2)11-21(3,4)22-19(14)15(9-12)16(20(22)24)10-17(23)18-6-5-7-25-18/h5-11H,1-4H3
InChIKeyHYZNJVBMSBOPKA-UHFFFAOYSA-N
XLogP4.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 171145482) is 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is CC1=CC(C)(C)N2C(=O)C(=CC(=O)c3cccs3)c3cc(C)cc1c32.
What is the InChIKey of 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is HYZNJVBMSBOPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-12-8-14-13(2)11-21(3,4)22-19(14)15(9-12)16(20(22)24)10-17(23)18-6-5-7-25-18/h5-11H,1-4H3.
What are the key properties of 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 349.46 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,11,11-tetramethyl-3-(2-oxo-2-thiophen-2-ylethylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 171145482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).