2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide

C19H17N3OS — CID 59573479

IUPAC2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide
SMILESCc1cc(C)c(N2c3ncccc3S(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C19H17N3OS/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)24(23)16-7-5-9-21-19(16)22/h4-11H,1-3H3
InChIKeyBCJKEZVXLOYICE-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.35
Rot. Bonds1

About 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide

2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide (PubChem CID 59573479) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide
PubChem CID59573479
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide
SMILESCc1cc(C)c(N2c3ncccc3S(=O)c3cccnc32)c(C)c1
InChIInChI=1S/C19H17N3OS/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)24(23)16-7-5-9-21-19(16)22/h4-11H,1-3H3
InChIKeyBCJKEZVXLOYICE-UHFFFAOYSA-N
XLogP4.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide?
The IUPAC name of 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide (CID 59573479) is 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide is Cc1cc(C)c(N2c3ncccc3S(=O)c3cccnc32)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide?
The InChIKey is BCJKEZVXLOYICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-12-10-13(2)17(14(3)11-12)22-18-15(6-4-8-20-18)24(23)16-7-5-9-21-19(16)22/h4-11H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide?
2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide has a molecular weight of 335.43 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide is sourced from PubChem (CID 59573479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).