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

C18H17Br2N3O5S — CID 98278499

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

ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 98278499) has the molecular formula C18H17Br2N3O5S and a molecular weight of 547.23 g/mol. Its IUPAC name is ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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-(3,5-dibromo-2,4-dihydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 98278499
• Molecular Formula: C18H17Br2N3O5S
• Molecular Weight: 547.23 g/mol
• Exact Mass: 544.93
• IUPAC Name: ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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](c2cc(Br)c(O)c(Br)c2O)N3)C1
• InChI: InChI=1S/C18H17Br2N3O5S/c1-2-28-18(27)23-4-3-7-10(6-23)29-17-11(7)16(26)21-15(22-17)8-5-9(19)14(25)12(20)13(8)24/h5,15,22,24-25H,2-4,6H2,1H3,(H,21,26)/t15-/m1/s1
• InChIKey: FYRXANGHODKITE-OAHLLOKOSA-N
• XLogP: 4.05
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.23
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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-(3,5-dibromo-2,4-dihydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 98278499) is ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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-(3,5-dibromo-2,4-dihydroxyphenyl)-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-(3,5-dibromo-2,4-dihydroxyphenyl)-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](c2cc(Br)c(O)c(Br)c2O)N3)C1.

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

The InChIKey is FYRXANGHODKITE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17Br2N3O5S/c1-2-28-18(27)23-4-3-7-10(6-23)29-17-11(7)16(26)21-15(22-17)8-5-9(19)14(25)12(20)13(8)24/h5,15,22,24-25H,2-4,6H2,1H3,(H,21,26)/t15-/m1/s1.

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

ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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 547.23 g/mol, XLogP of 4.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-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 98278499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).