14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene

C13H10BrN3S — CID 43337108

IUPAC14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene
SMILESBrc1nn2c3c(nc2s1)-c1ccccc1CCC3
InChIInChI=1S/C13H10BrN3S/c14-12-16-17-10-7-3-5-8-4-1-2-6-9(8)11(10)15-13(17)18-12/h1-2,4,6H,3,5,7H2
InChIKeySTYVOQPMYIFZTR-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.71
Rot. Bonds

About 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene

14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene (PubChem CID 43337108) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene.

Molecular Properties

Compound Name14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene
PubChem CID43337108
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene
SMILESBrc1nn2c3c(nc2s1)-c1ccccc1CCC3
InChIInChI=1S/C13H10BrN3S/c14-12-16-17-10-7-3-5-8-4-1-2-6-9(8)11(10)15-13(17)18-12/h1-2,4,6H,3,5,7H2
InChIKeySTYVOQPMYIFZTR-UHFFFAOYSA-N
XLogP3.71
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene?
The IUPAC name of 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene (CID 43337108) is 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene.
What is the SMILES notation for 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene?
The canonical SMILES for 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene is Brc1nn2c3c(nc2s1)-c1ccccc1CCC3.
What is the InChIKey of 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene?
The InChIKey is STYVOQPMYIFZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-12-16-17-10-7-3-5-8-4-1-2-6-9(8)11(10)15-13(17)18-12/h1-2,4,6H,3,5,7H2.
What are the key properties of 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene?
14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene has a molecular weight of 320.22 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene is sourced from PubChem (CID 43337108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).