[2-ethoxy-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-bromobenzoate

C25H24BrN3O4S — CID 4157548

IUPAC[2-ethoxy-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-bromobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyAGLKSUJZIQCNIX-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.97
Rot. Bonds5

About [2-ethoxy-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-bromobenzoate

[2-ethoxy-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-bromobenzoate (PubChem CID 4157548) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is [2-ethoxy-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-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-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-bromobenzoate
PubChem CID4157548
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name[2-ethoxy-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-bromobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyAGLKSUJZIQCNIX-UHFFFAOYSA-N
XLogP4.97
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-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-bromobenzoate?
The IUPAC name of [2-ethoxy-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-bromobenzoate (CID 4157548) is [2-ethoxy-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-bromobenzoate.
What is the SMILES notation for [2-ethoxy-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-bromobenzoate?
The canonical SMILES for [2-ethoxy-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-bromobenzoate is CCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-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-bromobenzoate?
The InChIKey is AGLKSUJZIQCNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30).
What are the key properties of [2-ethoxy-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-bromobenzoate?
[2-ethoxy-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-bromobenzoate has a molecular weight of 542.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-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-bromobenzoate is sourced from PubChem (CID 4157548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).