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

C16H15Br2N3O2S — CID 3816879

IUPAC5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cc(Br)c(O)c(Br)c2)N3)C1
InChIInChI=1S/C16H15Br2N3O2S/c1-21-3-2-8-11(6-21)24-16-12(8)15(23)19-14(20-16)7-4-9(17)13(22)10(18)5-7/h4-5,14,20,22H,2-3,6H2,1H3,(H,19,23)
InChIKeyHCVLXVPYHUZBNV-UHFFFAOYSA-N
MW473.19 g/mol
LogP3.82
Rot. Bonds1

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

5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3816879) has the molecular formula C16H15Br2N3O2S and a molecular weight of 473.19 g/mol. Its IUPAC name is 5-(3,5-dibromo-4-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-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3816879
Molecular FormulaC16H15Br2N3O2S
Molecular Weight473.19 g/mol
Exact Mass470.93
IUPAC Name5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cc(Br)c(O)c(Br)c2)N3)C1
InChIInChI=1S/C16H15Br2N3O2S/c1-21-3-2-8-11(6-21)24-16-12(8)15(23)19-14(20-16)7-4-9(17)13(22)10(18)5-7/h4-5,14,20,22H,2-3,6H2,1H3,(H,19,23)
InChIKeyHCVLXVPYHUZBNV-UHFFFAOYSA-N
XLogP3.82
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dibromo-4-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-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3816879) is 5-(3,5-dibromo-4-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-(3,5-dibromo-4-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-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2cc(Br)c(O)c(Br)c2)N3)C1.
What is the InChIKey of 5-(3,5-dibromo-4-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 HCVLXVPYHUZBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N3O2S/c1-21-3-2-8-11(6-21)24-16-12(8)15(23)19-14(20-16)7-4-9(17)13(22)10(18)5-7/h4-5,14,20,22H,2-3,6H2,1H3,(H,19,23).
What are the key properties of 5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(3,5-dibromo-4-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 473.19 g/mol, XLogP of 3.82, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dibromo-4-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 3816879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).