14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene

C13H14N2S — CID 3058730

IUPAC14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene
SMILESC1=C2c3nc4sccn4c3CCC2CCC1
InChIInChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13/h4,7-9H,1-3,5-6H2
InChIKeyDIXMNRFCQHQODK-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.53
Rot. Bonds

About 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene

14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene (PubChem CID 3058730) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene.

Molecular Properties

Compound Name14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene
PubChem CID3058730
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene
SMILESC1=C2c3nc4sccn4c3CCC2CCC1
InChIInChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13/h4,7-9H,1-3,5-6H2
InChIKeyDIXMNRFCQHQODK-UHFFFAOYSA-N
XLogP3.53
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene?
The IUPAC name of 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene (CID 3058730) is 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene.
What is the SMILES notation for 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene?
The canonical SMILES for 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene is C1=C2c3nc4sccn4c3CCC2CCC1.
What is the InChIKey of 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene?
The InChIKey is DIXMNRFCQHQODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13/h4,7-9H,1-3,5-6H2.
What are the key properties of 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene?
14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene has a molecular weight of 230.34 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,12,15-tetraene is sourced from PubChem (CID 3058730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).