17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C14H9N3S — CID 126516642

IUPAC17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESc1cnc2c(c1)-c1ccc3cccnc3c1NS2
InChIInChI=1S/C14H9N3S/c1-3-9-5-6-10-11-4-2-8-16-14(11)18-17-13(10)12(9)15-7-1/h1-8,17H
InChIKeyJBUNBVFERWDMLF-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.73
Rot. Bonds

About 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 126516642) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID126516642
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESc1cnc2c(c1)-c1ccc3cccnc3c1NS2
InChIInChI=1S/C14H9N3S/c1-3-9-5-6-10-11-4-2-8-16-14(11)18-17-13(10)12(9)15-7-1/h1-8,17H
InChIKeyJBUNBVFERWDMLF-UHFFFAOYSA-N
XLogP3.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 126516642) is 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is c1cnc2c(c1)-c1ccc3cccnc3c1NS2.
What is the InChIKey of 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is JBUNBVFERWDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c1-3-9-5-6-10-11-4-2-8-16-14(11)18-17-13(10)12(9)15-7-1/h1-8,17H.
What are the key properties of 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 251.31 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thia-3,15,18-triazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 126516642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).