2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

C18H15N3O3S — CID 59572323

IUPAC2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCOc1cc(C)ccc1N1c2ncccc2S(=O)(=O)c2cccnc21
InChIInChI=1S/C18H15N3O3S/c1-12-7-8-13(14(11-12)24-2)21-17-15(5-3-9-19-17)25(22,23)16-6-4-10-20-18(16)21/h3-11H,1-2H3
InChIKeyWTNWVZZONVHGJT-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.41
Rot. Bonds2

About 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide

2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (PubChem CID 59572323) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
PubChem CID59572323
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide
SMILESCOc1cc(C)ccc1N1c2ncccc2S(=O)(=O)c2cccnc21
InChIInChI=1S/C18H15N3O3S/c1-12-7-8-13(14(11-12)24-2)21-17-15(5-3-9-19-17)25(22,23)16-6-4-10-20-18(16)21/h3-11H,1-2H3
InChIKeyWTNWVZZONVHGJT-UHFFFAOYSA-N
XLogP3.41
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The IUPAC name of 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide (CID 59572323) is 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide.
What is the SMILES notation for 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The canonical SMILES for 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is COc1cc(C)ccc1N1c2ncccc2S(=O)(=O)c2cccnc21.
What is the InChIKey of 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
The InChIKey is WTNWVZZONVHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12-7-8-13(14(11-12)24-2)21-17-15(5-3-9-19-17)25(22,23)16-6-4-10-20-18(16)21/h3-11H,1-2H3.
What are the key properties of 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide?
2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide has a molecular weight of 353.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenyl)-9λ6-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9,9-dioxide is sourced from PubChem (CID 59572323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).