tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C21H23NO6S — CID 90069226

About tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 90069226) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
• PubChem CID: 90069226
• Molecular Formula: C21H23NO6S
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.12
• IUPAC Name: tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
• SMILES: CC1=C(C)C(O/C=C2/C(=O)N(C(=O)OC(C)(C)C)C3c4ccsc4CC23)OC1=O
• InChI: InChI=1S/C21H23NO6S/c1-10-11(2)19(27-18(10)24)26-9-14-13-8-15-12(6-7-29-15)16(13)22(17(14)23)20(25)28-21(3,4)5/h6-7,9,13,16,19H,8H2,1-5H3/b14-9+
• InChIKey: RVKPYVQPFFRCTL-NTEUORMPSA-N
• XLogP: 3.86
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The IUPAC name of tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 90069226) is tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

What is the SMILES notation for tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The canonical SMILES for tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is CC1=C(C)C(O/C=C2/C(=O)N(C(=O)OC(C)(C)C)C3c4ccsc4CC23)OC1=O.

What is the InChIKey of tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

The InChIKey is RVKPYVQPFFRCTL-NTEUORMPSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-10-11(2)19(27-18(10)24)26-9-14-13-8-15-12(6-7-29-15)16(13)22(17(14)23)20(25)28-21(3,4)5/h6-7,9,13,16,19H,8H2,1-5H3/b14-9+.

What are the key properties of tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?

tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5E)-5-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 90069226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).