14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene

C13H10N2S — CID 70537485

IUPAC14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene
SMILESC1=Nc2c3c(ccc2=C1)=NC1=C(C3)SCC1
InChIInChI=1S/C13H10N2S/c1-2-10-9(13-8(1)3-5-14-13)7-12-11(15-10)4-6-16-12/h1-3,5H,4,6-7H2
InChIKeyWJVXUNJOKMYPRJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.71
Rot. Bonds

About 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene

14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene (PubChem CID 70537485) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene.

Molecular Properties

Compound Name14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene
PubChem CID70537485
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene
SMILESC1=Nc2c3c(ccc2=C1)=NC1=C(C3)SCC1
InChIInChI=1S/C13H10N2S/c1-2-10-9(13-8(1)3-5-14-13)7-12-11(15-10)4-6-16-12/h1-3,5H,4,6-7H2
InChIKeyWJVXUNJOKMYPRJ-UHFFFAOYSA-N
XLogP1.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene?
The IUPAC name of 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene (CID 70537485) is 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene.
What is the SMILES notation for 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene?
The canonical SMILES for 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene is C1=Nc2c3c(ccc2=C1)=NC1=C(C3)SCC1.
What is the InChIKey of 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene?
The InChIKey is WJVXUNJOKMYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-2-10-9(13-8(1)3-5-14-13)7-12-11(15-10)4-6-16-12/h1-3,5H,4,6-7H2.
What are the key properties of 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene?
14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene has a molecular weight of 226.30 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,5,7,9,11(15)-hexaene is sourced from PubChem (CID 70537485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).