10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one

C13H11NOS — CID 777936

IUPAC10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
SMILESO=C1CCSc2cccc3cccc(c23)N1
InChIInChI=1S/C13H11NOS/c15-12-7-8-16-11-6-2-4-9-3-1-5-10(14-12)13(9)11/h1-6H,7-8H2,(H,14,15)
InChIKeyDPKIUHXJZFUQLC-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.27
Rot. Bonds

About 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one

10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one (PubChem CID 777936) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one.

Molecular Properties

Compound Name10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
PubChem CID777936
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
SMILESO=C1CCSc2cccc3cccc(c23)N1
InChIInChI=1S/C13H11NOS/c15-12-7-8-16-11-6-2-4-9-3-1-5-10(14-12)13(9)11/h1-6H,7-8H2,(H,14,15)
InChIKeyDPKIUHXJZFUQLC-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The IUPAC name of 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one (CID 777936) is 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one.
What is the SMILES notation for 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The canonical SMILES for 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one is O=C1CCSc2cccc3cccc(c23)N1.
What is the InChIKey of 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The InChIKey is DPKIUHXJZFUQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-12-7-8-16-11-6-2-4-9-3-1-5-10(14-12)13(9)11/h1-6H,7-8H2,(H,14,15).
What are the key properties of 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one has a molecular weight of 229.30 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one is sourced from PubChem (CID 777936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).