ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C25H23N3O5S — CID 3761572

IUPACethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C25H23N3O5S/c1-2-32-25(31)28-12-11-18-19(14-28)34-23-20(18)22(29)26-21(27-23)16-9-6-10-17(13-16)33-24(30)15-7-4-3-5-8-15/h3-10,13,21,27H,2,11-12,14H2,1H3,(H,26,29)
InChIKeyWYZKIRKNPUKSCV-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.34
Rot. Bonds4

About ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3761572) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID3761572
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Nameethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C25H23N3O5S/c1-2-32-25(31)28-12-11-18-19(14-28)34-23-20(18)22(29)26-21(27-23)16-9-6-10-17(13-16)33-24(30)15-7-4-3-5-8-15/h3-10,13,21,27H,2,11-12,14H2,1H3,(H,26,29)
InChIKeyWYZKIRKNPUKSCV-UHFFFAOYSA-N
XLogP4.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3761572) is ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4ccccc4)c2)N3)C1.
What is the InChIKey of ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is WYZKIRKNPUKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-2-32-25(31)28-12-11-18-19(14-28)34-23-20(18)22(29)26-21(27-23)16-9-6-10-17(13-16)33-24(30)15-7-4-3-5-8-15/h3-10,13,21,27H,2,11-12,14H2,1H3,(H,26,29).
What are the key properties of ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3761572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).