5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one

C13H6BrN3OS — CID 171448288

IUPAC5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one
SMILESO=c1nc2sc3cccnc3n2c2ccc(Br)cc12
InChIInChI=1S/C13H6BrN3OS/c14-7-3-4-9-8(6-7)12(18)16-13-17(9)11-10(19-13)2-1-5-15-11/h1-6H
InChIKeyXVKOGJVFPCIJPR-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.22
Rot. Bonds

About 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one

5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one (PubChem CID 171448288) has the molecular formula C13H6BrN3OS and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one.

Molecular Properties

Compound Name5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one
PubChem CID171448288
Molecular FormulaC13H6BrN3OS
Molecular Weight332.18 g/mol
Exact Mass330.94
IUPAC Name5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one
SMILESO=c1nc2sc3cccnc3n2c2ccc(Br)cc12
InChIInChI=1S/C13H6BrN3OS/c14-7-3-4-9-8(6-7)12(18)16-13-17(9)11-10(19-13)2-1-5-15-11/h1-6H
InChIKeyXVKOGJVFPCIJPR-UHFFFAOYSA-N
XLogP3.22
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one?
The IUPAC name of 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one (CID 171448288) is 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one.
What is the SMILES notation for 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one?
The canonical SMILES for 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one is O=c1nc2sc3cccnc3n2c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one?
The InChIKey is XVKOGJVFPCIJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrN3OS/c14-7-3-4-9-8(6-7)12(18)16-13-17(9)11-10(19-13)2-1-5-15-11/h1-6H.
What are the key properties of 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one?
5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one has a molecular weight of 332.18 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-thia-1,9,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,9,12(17),13,15-heptaen-8-one is sourced from PubChem (CID 171448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).