2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene

C13H8N4S — CID 4989900

IUPAC2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene
SMILESc1cnc2c(c1)Nc1nc3ccccc3nc1S2
InChIInChI=1S/C13H8N4S/c1-2-5-9-8(4-1)15-11-13(17-9)18-12-10(16-11)6-3-7-14-12/h1-7H,(H,15,16)
InChIKeyALZRULVLTQLGJE-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.23
Rot. Bonds

About 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene

2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene (PubChem CID 4989900) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene.

Molecular Properties

Compound Name2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene
PubChem CID4989900
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene
SMILESc1cnc2c(c1)Nc1nc3ccccc3nc1S2
InChIInChI=1S/C13H8N4S/c1-2-5-9-8(4-1)15-11-13(17-9)18-12-10(16-11)6-3-7-14-12/h1-7H,(H,15,16)
InChIKeyALZRULVLTQLGJE-UHFFFAOYSA-N
XLogP3.23
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene?
The IUPAC name of 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene (CID 4989900) is 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene.
What is the SMILES notation for 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene?
The canonical SMILES for 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene is c1cnc2c(c1)Nc1nc3ccccc3nc1S2.
What is the InChIKey of 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene?
The InChIKey is ALZRULVLTQLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c1-2-5-9-8(4-1)15-11-13(17-9)18-12-10(16-11)6-3-7-14-12/h1-7H,(H,15,16).
What are the key properties of 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene?
2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene has a molecular weight of 252.30 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-4,9,11,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3(8),4,6,10,12,14,16-octaene is sourced from PubChem (CID 4989900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).