8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one

C21H26F2N2O3SSi — CID 175826196

About 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one

8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one (PubChem CID 175826196) has the molecular formula C21H26F2N2O3SSi and a molecular weight of 452.60 g/mol. Its IUPAC name is 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one.

Molecular Properties

• Compound Name: 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one
• PubChem CID: 175826196
• Molecular Formula: C21H26F2N2O3SSi
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.14
• IUPAC Name: 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one
• SMILES: CC1CC(F)(F)Cc2c1oc(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21
• InChI: InChI=1S/C21H26F2N2O3SSi/c1-13-8-21(22,23)9-16-15-7-17(29-19(15)20(26)28-18(13)16)14-10-24-25(11-14)12-27-5-6-30(2,3)4/h7,10-11,13H,5-6,8-9,12H2,1-4H3
• InChIKey: PXXIOMXICFHLJT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 57.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one?

The IUPAC name of 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one (CID 175826196) is 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one.

What is the SMILES notation for 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one?

The canonical SMILES for 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one is CC1CC(F)(F)Cc2c1oc(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21.

What is the InChIKey of 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one?

The InChIKey is PXXIOMXICFHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3SSi/c1-13-8-21(22,23)9-16-15-7-17(29-19(15)20(26)28-18(13)16)14-10-24-25(11-14)12-27-5-6-30(2,3)4/h7,10-11,13H,5-6,8-9,12H2,1-4H3.

What are the key properties of 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one?

8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one has a molecular weight of 452.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-difluoro-6-methyl-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydro-6H-thieno[2,3-c]chromen-4-one is sourced from PubChem (CID 175826196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).