10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

C9H7N5S — CID 3146872

IUPAC10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1nc2sc3c(c2c2nnnn12)CCC3
InChIInChI=1S/C9H7N5S/c1-2-5-6(3-1)15-9-7(5)8-11-12-13-14(8)4-10-9/h4H,1-3H2
InChIKeyXBABNRRVIUVTDI-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.22
Rot. Bonds

About 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene

10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (PubChem CID 3146872) has the molecular formula C9H7N5S and a molecular weight of 217.26 g/mol. Its IUPAC name is 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.

Molecular Properties

Compound Name10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
PubChem CID3146872
Molecular FormulaC9H7N5S
Molecular Weight217.26 g/mol
Exact Mass217.04
IUPAC Name10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
SMILESc1nc2sc3c(c2c2nnnn12)CCC3
InChIInChI=1S/C9H7N5S/c1-2-5-6(3-1)15-9-7(5)8-11-12-13-14(8)4-10-9/h4H,1-3H2
InChIKeyXBABNRRVIUVTDI-UHFFFAOYSA-N
XLogP1.22
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The IUPAC name of 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene (CID 3146872) is 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene.
What is the SMILES notation for 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The canonical SMILES for 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is c1nc2sc3c(c2c2nnnn12)CCC3.
What is the InChIKey of 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
The InChIKey is XBABNRRVIUVTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5S/c1-2-5-6(3-1)15-9-7(5)8-11-12-13-14(8)4-10-9/h4H,1-3H2.
What are the key properties of 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene?
10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene has a molecular weight of 217.26 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-3,4,5,6,8-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene is sourced from PubChem (CID 3146872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).