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

C24H21N5O8S — CID 98285028

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

ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 98285028) has the molecular formula C24H21N5O8S and a molecular weight of 539.53 g/mol. Its IUPAC name is ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 98285028
• Molecular Formula: C24H21N5O8S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.11
• IUPAC Name: ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1
• InChI: InChI=1S/C24H21N5O8S/c1-2-36-24(31)27-9-8-16-19(12-27)38-23-20(16)22(30)25-21(26-23)13-4-3-5-15(10-13)37-18-7-6-14(28(32)33)11-17(18)29(34)35/h3-7,10-11,21,26H,2,8-9,12H2,1H3,(H,25,30)/t21-/m1/s1
• InChIKey: MKHRFIWFIOWIEA-OAQYLSRUSA-N
• XLogP: 4.73
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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 (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 98285028) is ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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 (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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 (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1.

What is the InChIKey of ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is MKHRFIWFIOWIEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21N5O8S/c1-2-36-24(31)27-9-8-16-19(12-27)38-23-20(16)22(30)25-21(26-23)13-4-3-5-15(10-13)37-18-7-6-14(28(32)33)11-17(18)29(34)35/h3-7,10-11,21,26H,2,8-9,12H2,1H3,(H,25,30)/t21-/m1/s1.

What are the key properties of ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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 539.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-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 98285028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).