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

C18H15N3OS — CID 59573733

IUPAC2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOc1cc(C)ccc1N1c2ncccc2Sc2cccnc21
InChIInChI=1S/C18H15N3OS/c1-12-7-8-13(14(11-12)22-2)21-17-15(5-3-9-19-17)23-16-6-4-10-20-18(16)21/h3-11H,1-2H3
InChIKeyJRUIWXITQCFFNJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.73
Rot. Bonds2

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

2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59573733) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59573733
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOc1cc(C)ccc1N1c2ncccc2Sc2cccnc21
InChIInChI=1S/C18H15N3OS/c1-12-7-8-13(14(11-12)22-2)21-17-15(5-3-9-19-17)23-16-6-4-10-20-18(16)21/h3-11H,1-2H3
InChIKeyJRUIWXITQCFFNJ-UHFFFAOYSA-N
XLogP4.73
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59573733) is 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is COc1cc(C)ccc1N1c2ncccc2Sc2cccnc21.
What is the InChIKey of 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is JRUIWXITQCFFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-7-8-13(14(11-12)22-2)21-17-15(5-3-9-19-17)23-16-6-4-10-20-18(16)21/h3-11H,1-2H3.
What are the key properties of 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 321.41 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenyl)-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59573733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).