8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

C13H14N2OS — CID 733165

IUPAC8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESO=c1c2c3c(sc2nc2n1CCC2)CCCC3
InChIInChI=1S/C13H14N2OS/c16-13-11-8-4-1-2-5-9(8)17-12(11)14-10-6-3-7-15(10)13/h1-7H2
InChIKeyJLWHTOJZVRDHCO-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.28
Rot. Bonds

About 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (PubChem CID 733165) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.

Molecular Properties

Compound Name8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
PubChem CID733165
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESO=c1c2c3c(sc2nc2n1CCC2)CCCC3
InChIInChI=1S/C13H14N2OS/c16-13-11-8-4-1-2-5-9(8)17-12(11)14-10-6-3-7-15(10)13/h1-7H2
InChIKeyJLWHTOJZVRDHCO-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

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Frequently Asked Questions

What is the IUPAC name of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The IUPAC name of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (CID 733165) is 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.
What is the SMILES notation for 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The canonical SMILES for 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is O=c1c2c3c(sc2nc2n1CCC2)CCCC3.
What is the InChIKey of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The InChIKey is JLWHTOJZVRDHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-13-11-8-4-1-2-5-9(8)17-12(11)14-10-6-3-7-15(10)13/h1-7H2.
What are the key properties of 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-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 8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is sourced from PubChem (CID 733165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).