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

C17H18BrN3O3S — CID 3125389

IUPAC5-(5-bromo-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H18BrN3O3S/c1-21-4-3-9-12(7-21)25-17-13(9)16(23)19-15(20-17)10-5-8(18)6-11(24-2)14(10)22/h5-6,15,20,22H,3-4,7H2,1-2H3,(H,19,23)
InChIKeyBNJJEGJYFCYZKL-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.07
Rot. Bonds2

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

5-(5-bromo-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3125389) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-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-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3125389
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name5-(5-bromo-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIInChI=1S/C17H18BrN3O3S/c1-21-4-3-9-12(7-21)25-17-13(9)16(23)19-15(20-17)10-5-8(18)6-11(24-2)14(10)22/h5-6,15,20,22H,3-4,7H2,1-2H3,(H,19,23)
InChIKeyBNJJEGJYFCYZKL-UHFFFAOYSA-N
XLogP3.07
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-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-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3125389) is 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-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-2-hydroxy-3-methoxyphenyl)-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-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cc(Br)cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O.
What is the InChIKey of 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is BNJJEGJYFCYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-21-4-3-9-12(7-21)25-17-13(9)16(23)19-15(20-17)10-5-8(18)6-11(24-2)14(10)22/h5-6,15,20,22H,3-4,7H2,1-2H3,(H,19,23).
What are the key properties of 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(5-bromo-2-hydroxy-3-methoxyphenyl)-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 424.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxy-3-methoxyphenyl)-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 3125389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).