tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate

C25H24F3NO6S — CID 123754164

About tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate

tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate (PubChem CID 123754164) has the molecular formula C25H24F3NO6S and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate
• PubChem CID: 123754164
• Molecular Formula: C25H24F3NO6S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.13
• IUPAC Name: tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate
• SMILES: COc1c(-c2ccoc2)ccc(C=S(=O)(NC(=O)C(F)(F)F)c2ccccc2)c1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H24F3NO6S/c1-24(2,3)35-22(30)20-17(10-11-19(21(20)33-4)16-12-13-34-14-16)15-36(32,18-8-6-5-7-9-18)29-23(31)25(26,27)28/h5-15H,1-4H3,(H,29,31,32)
• InChIKey: PPXOVEMNDLQBIW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate?

The IUPAC name of tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate (CID 123754164) is tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate.

What is the SMILES notation for tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate?

The canonical SMILES for tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate is COc1c(-c2ccoc2)ccc(C=S(=O)(NC(=O)C(F)(F)F)c2ccccc2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate?

The InChIKey is PPXOVEMNDLQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO6S/c1-24(2,3)35-22(30)20-17(10-11-19(21(20)33-4)16-12-13-34-14-16)15-36(32,18-8-6-5-7-9-18)29-23(31)25(26,27)28/h5-15H,1-4H3,(H,29,31,32).

What are the key properties of tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate?

tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate has a molecular weight of 523.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(furan-3-yl)-2-methoxy-6-[[oxo-phenyl-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanylidene]methyl]benzoate is sourced from PubChem (CID 123754164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).