[4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate

C31H28BrN3O4S — CID 98281232

About [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 98281232) has the molecular formula C31H28BrN3O4S and a molecular weight of 618.55 g/mol. Its IUPAC name is [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate
• PubChem CID: 98281232
• Molecular Formula: C31H28BrN3O4S
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.10
• IUPAC Name: [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate
• SMILES: CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)ccc1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H28BrN3O4S/c1-2-38-25-16-21(10-13-24(25)39-31(37)20-8-11-22(32)12-9-20)28-33-29(36)27-23-14-15-35(17-19-6-4-3-5-7-19)18-26(23)40-30(27)34-28/h3-13,16,28,34H,2,14-15,17-18H2,1H3,(H,33,36)/t28-/m1/s1
• InChIKey: AUVAQWUFJGORMA-MUUNZHRXSA-N
• XLogP: 6.54
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate?

The IUPAC name of [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate (CID 98281232) is [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate?

The canonical SMILES for [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)ccc1OC(=O)c1ccc(Br)cc1.

What is the InChIKey of [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate?

The InChIKey is AUVAQWUFJGORMA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28BrN3O4S/c1-2-38-25-16-21(10-13-24(25)39-31(37)20-8-11-22(32)12-9-20)28-33-29(36)27-23-14-15-35(17-19-6-4-3-5-7-19)18-26(23)40-30(27)34-28/h3-13,16,28,34H,2,14-15,17-18H2,1H3,(H,33,36)/t28-/m1/s1.

What are the key properties of [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate?

[4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 618.55 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 98281232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).