5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H20BrN3O3S — CID 3758592

IUPAC5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C18H20BrN3O3S/c1-3-25-12-7-9(19)6-11(15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyROLNREIMXREQHU-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.46
Rot. Bonds3

About 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3758592) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3758592
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C18H20BrN3O3S/c1-3-25-12-7-9(19)6-11(15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyROLNREIMXREQHU-UHFFFAOYSA-N
XLogP3.46
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3758592) is 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O.
What is the InChIKey of 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ROLNREIMXREQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-3-25-12-7-9(19)6-11(15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24).
What are the key properties of 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 438.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-ethoxy-2-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3758592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).