13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C20H17N3OS — CID 919629

IUPAC13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCOc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C20H17N3OS/c1-24-19-18-17(21-11-22-19)15-13-9-5-6-10-14(13)16(23-20(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyOUJYZDRJNVHLEE-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.79
Rot. Bonds2

About 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 919629) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID919629
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCOc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C20H17N3OS/c1-24-19-18-17(21-11-22-19)15-13-9-5-6-10-14(13)16(23-20(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeyOUJYZDRJNVHLEE-UHFFFAOYSA-N
XLogP4.79
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 919629) is 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is COc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3.
What is the InChIKey of 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is OUJYZDRJNVHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-24-19-18-17(21-11-22-19)15-13-9-5-6-10-14(13)16(23-20(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 347.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).