10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C10H9N5S — CID 696849

IUPAC10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1nc2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2
InChIKeyYLSZEAJBPAOIRD-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.61
Rot. Bonds

About 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 696849) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID696849
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESc1nc2sc3c(c2c2nnnn12)CCCC3
InChIInChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2
InChIKeyYLSZEAJBPAOIRD-UHFFFAOYSA-N
XLogP1.61
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.61
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[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 696849) is 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is c1nc2sc3c(c2c2nnnn12)CCCC3.
What is the InChIKey of 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is YLSZEAJBPAOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2.
What are the key properties of 10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
10-thia-3,4,5,6,8-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 231.28 g/mol, XLogP of 1.61, 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[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 696849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).