[2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate

C25H24BrN3O4S — CID 3370455

About [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate

[2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate (PubChem CID 3370455) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate
• PubChem CID: 3370455
• Molecular Formula: C25H24BrN3O4S
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.07
• IUPAC Name: [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate
• SMILES: COc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(Br)c1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H24BrN3O4S/c1-13-4-6-14(7-5-13)25(31)33-21-17(26)10-15(11-18(21)32-3)22-27-23(30)20-16-8-9-29(2)12-19(16)34-24(20)28-22/h4-7,10-11,22,28H,8-9,12H2,1-3H3,(H,27,30)
• InChIKey: MLGRNVFVKOPRMP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.89
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 [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate?

The IUPAC name of [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate (CID 3370455) is [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate.

What is the SMILES notation for [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate?

The canonical SMILES for [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate is COc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(Br)c1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate?

The InChIKey is MLGRNVFVKOPRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-13-4-6-14(7-5-13)25(31)33-21-17(26)10-15(11-18(21)32-3)22-27-23(30)20-16-8-9-29(2)12-19(16)34-24(20)28-22/h4-7,10-11,22,28H,8-9,12H2,1-3H3,(H,27,30).

What are the key properties of [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate?

[2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate has a molecular weight of 542.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 3370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).