16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one

C13H14N2OS — CID 618745

IUPAC16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one
SMILESO=c1c2c3c(sc2nc2n1CCCC2)CCC3
InChIInChI=1S/C13H14N2OS/c16-13-11-8-4-3-5-9(8)17-12(11)14-10-6-1-2-7-15(10)13/h1-7H2
InChIKeyRQFKWTAEJKRDBY-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.28
Rot. Bonds

About 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one

16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one (PubChem CID 618745) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one.

Molecular Properties

Compound Name16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one
PubChem CID618745
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one
SMILESO=c1c2c3c(sc2nc2n1CCCC2)CCC3
InChIInChI=1S/C13H14N2OS/c16-13-11-8-4-3-5-9(8)17-12(11)14-10-6-1-2-7-15(10)13/h1-7H2
InChIKeyRQFKWTAEJKRDBY-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one?
The IUPAC name of 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one (CID 618745) is 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one.
What is the SMILES notation for 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one?
The canonical SMILES for 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one is O=c1c2c3c(sc2nc2n1CCCC2)CCC3.
What is the InChIKey of 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one?
The InChIKey is RQFKWTAEJKRDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-13-11-8-4-3-5-9(8)17-12(11)14-10-6-1-2-7-15(10)13/h1-7H2.
What are the key properties of 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one?
16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one has a molecular weight of 246.33 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-2,8-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,11(15)-trien-9-one is sourced from PubChem (CID 618745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).