ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate

C17H15FN2O7S2 — CID 68927928

IUPACethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
SMILESCCOC(=O)C1c2c(-c3ccc(F)cc3)csc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H15FN2O7S2/c1-2-26-16(21)14-13-11(9-3-5-10(18)6-4-9)8-28-15(13)12-7-19(14)17(22)20(12)27-29(23,24)25/h3-6,8,12,14H,2,7H2,1H3,(H,23,24,25)
InChIKeyDONUWWHOYLPLPU-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.69
Rot. Bonds5

About ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate

ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate (PubChem CID 68927928) has the molecular formula C17H15FN2O7S2 and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
PubChem CID68927928
Molecular FormulaC17H15FN2O7S2
Molecular Weight442.45 g/mol
Exact Mass442.03
IUPAC Nameethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate
SMILESCCOC(=O)C1c2c(-c3ccc(F)cc3)csc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H15FN2O7S2/c1-2-26-16(21)14-13-11(9-3-5-10(18)6-4-9)8-28-15(13)12-7-19(14)17(22)20(12)27-29(23,24)25/h3-6,8,12,14H,2,7H2,1H3,(H,23,24,25)
InChIKeyDONUWWHOYLPLPU-UHFFFAOYSA-N
XLogP2.69
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate (CID 68927928) is ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate is CCOC(=O)C1c2c(-c3ccc(F)cc3)csc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
The InChIKey is DONUWWHOYLPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O7S2/c1-2-26-16(21)14-13-11(9-3-5-10(18)6-4-9)8-28-15(13)12-7-19(14)17(22)20(12)27-29(23,24)25/h3-6,8,12,14H,2,7H2,1H3,(H,23,24,25).
What are the key properties of ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate?
ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-9-oxo-10-sulfooxy-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-7-carboxylate is sourced from PubChem (CID 68927928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).