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

C18H15N3OS — CID 59572656

IUPAC2-(2-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOc1ccccc1N1c2ncccc2Sc2cc(C)cnc21
InChIInChI=1S/C18H15N3OS/c1-12-10-16-18(20-11-12)21(13-6-3-4-7-14(13)22-2)17-15(23-16)8-5-9-19-17/h3-11H,1-2H3
InChIKeyUQOIBPUKVPJOHY-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.73
Rot. Bonds2

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

2-(2-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572656) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-6-methyl-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-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572656
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-(2-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCOc1ccccc1N1c2ncccc2Sc2cc(C)cnc21
InChIInChI=1S/C18H15N3OS/c1-12-10-16-18(20-11-12)21(13-6-3-4-7-14(13)22-2)17-15(23-16)8-5-9-19-17/h3-11H,1-2H3
InChIKeyUQOIBPUKVPJOHY-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-6-methyl-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-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572656) is 2-(2-methoxyphenyl)-6-methyl-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-methoxyphenyl)-6-methyl-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-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is COc1ccccc1N1c2ncccc2Sc2cc(C)cnc21.
What is the InChIKey of 2-(2-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is UQOIBPUKVPJOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-10-16-18(20-11-12)21(13-6-3-4-7-14(13)22-2)17-15(23-16)8-5-9-19-17/h3-11H,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-6-methyl-9-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(2-methoxyphenyl)-6-methyl-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-methoxyphenyl)-6-methyl-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 59572656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).