ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate

C23H18N6O5S — CID 176513715

IUPACethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nccc(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C23H18N6O5S/c1-2-34-22(31)20-27-29(15-8-10-16(11-9-15)35(24,32)33)23-26-19-18(21(30)28(20)23)17(12-13-25-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,24,32,33)
InChIKeyBHPGVEBEYKDHRD-UHFFFAOYSA-N
MW490.50 g/mol
LogP1.92
Rot. Bonds5

About ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate

ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate (PubChem CID 176513715) has the molecular formula C23H18N6O5S and a molecular weight of 490.50 g/mol. Its IUPAC name is ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate
PubChem CID176513715
Molecular FormulaC23H18N6O5S
Molecular Weight490.50 g/mol
Exact Mass490.11
IUPAC Nameethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nccc(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C23H18N6O5S/c1-2-34-22(31)20-27-29(15-8-10-16(11-9-15)35(24,32)33)23-26-19-18(21(30)28(20)23)17(12-13-25-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,24,32,33)
InChIKeyBHPGVEBEYKDHRD-UHFFFAOYSA-N
XLogP1.92
TPSA151.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate?
The IUPAC name of ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate (CID 176513715) is ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate.
What is the SMILES notation for ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate?
The canonical SMILES for ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate is CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nccc(-c4ccccc4)c3c(=O)n12.
What is the InChIKey of ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate?
The InChIKey is BHPGVEBEYKDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O5S/c1-2-34-22(31)20-27-29(15-8-10-16(11-9-15)35(24,32)33)23-26-19-18(21(30)28(20)23)17(12-13-25-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,24,32,33).
What are the key properties of ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate?
ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-10-phenyl-4-(4-sulfamoylphenyl)-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaene-6-carboxylate is sourced from PubChem (CID 176513715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).