tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate

C28H26N2O5S — CID 20755373

IUPACtert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)Nc3ccc(C#CCc4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C28H26N2O5S/c1-28(2,3)35-26(31)23-15-12-22(13-16-23)19-30-27(32)29-24-17-14-21(18-25(24)36(30,33)34)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-18H,10,19H2,1-3H3,(H,29,32)
InChIKeyHEGWLHALLKGNSN-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate

tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate (PubChem CID 20755373) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate
PubChem CID20755373
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Nametert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)Nc3ccc(C#CCc4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C28H26N2O5S/c1-28(2,3)35-26(31)23-15-12-22(13-16-23)19-30-27(32)29-24-17-14-21(18-25(24)36(30,33)34)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-18H,10,19H2,1-3H3,(H,29,32)
InChIKeyHEGWLHALLKGNSN-UHFFFAOYSA-N
XLogP4.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate (CID 20755373) is tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2C(=O)Nc3ccc(C#CCc4ccccc4)cc3S2(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
The InChIKey is HEGWLHALLKGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-28(2,3)35-26(31)23-15-12-22(13-16-23)19-30-27(32)29-24-17-14-21(18-25(24)36(30,33)34)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-18H,10,19H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate?
tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate has a molecular weight of 502.59 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1,1,3-trioxo-7-(3-phenylprop-1-ynyl)-4H-1λ6,2,4-benzothiadiazin-2-yl]methyl]benzoate is sourced from PubChem (CID 20755373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).