8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene

C11H6N2S — CID 138639566

IUPAC8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
SMILESC1=CN=c2c(sc3ccccc23)=CN=1
InChIInChI=1S/C11H6N2S/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,6-7H
InChIKeyIFAXTVBZKFSMNO-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.46
Rot. Bonds

About 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene

8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene (PubChem CID 138639566) has the molecular formula C11H6N2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene.

Molecular Properties

Compound Name8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
PubChem CID138639566
Molecular FormulaC11H6N2S
Molecular Weight198.25 g/mol
Exact Mass198.03
IUPAC Name8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene
SMILESC1=CN=c2c(sc3ccccc23)=CN=1
InChIInChI=1S/C11H6N2S/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,6-7H
InChIKeyIFAXTVBZKFSMNO-UHFFFAOYSA-N
XLogP1.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The IUPAC name of 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene (CID 138639566) is 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene.
What is the SMILES notation for 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The canonical SMILES for 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene is C1=CN=c2c(sc3ccccc23)=CN=1.
What is the InChIKey of 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
The InChIKey is IFAXTVBZKFSMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2S/c1-2-4-9-8(3-1)11-10(14-9)7-12-5-6-13-11/h1-4,6-7H.
What are the key properties of 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene?
8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene has a molecular weight of 198.25 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2,4,6,9,11,12-heptaene is sourced from PubChem (CID 138639566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).