4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C15H8BrNS — CID 139513221

IUPAC4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESBrc1ccc2c(c1)-c1ccnc3cccc(c13)S2
InChIInChI=1S/C15H8BrNS/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(18-13)15(10)12/h1-8H
InChIKeyVNZUEIIRFLBJKG-UHFFFAOYSA-N
MW314.21 g/mol
LogP5.13
Rot. Bonds

About 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 139513221) has the molecular formula C15H8BrNS and a molecular weight of 314.21 g/mol. Its IUPAC name is 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

Compound Name4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
PubChem CID139513221
Molecular FormulaC15H8BrNS
Molecular Weight314.21 g/mol
Exact Mass312.96
IUPAC Name4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESBrc1ccc2c(c1)-c1ccnc3cccc(c13)S2
InChIInChI=1S/C15H8BrNS/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(18-13)15(10)12/h1-8H
InChIKeyVNZUEIIRFLBJKG-UHFFFAOYSA-N
XLogP5.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.21
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The IUPAC name of 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 139513221) is 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.
What is the SMILES notation for 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The canonical SMILES for 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is Brc1ccc2c(c1)-c1ccnc3cccc(c13)S2.
What is the InChIKey of 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The InChIKey is VNZUEIIRFLBJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNS/c16-9-4-5-13-11(8-9)10-6-7-17-12-2-1-3-14(18-13)15(10)12/h1-8H.
What are the key properties of 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 314.21 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 139513221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).