Home > Compound List > Compound details
4079-26-9 molecular structure
click picture or here to close

8-thia-17-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

ChemBase ID: 153801
Molecular Formular: C15H11NS
Molecular Mass: 237.31954
Monoisotopic Mass: 237.06122036
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)c2ccccc2SC1
Canonical SMILES:
c1ccc2c(c1)SCc1c2[nH]c2c1cccc2
InChI:
InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
InChIKey:
ZGOOPZVQMLHPFM-UHFFFAOYSA-N

Cite this record

CBID:153801 http://www.chembase.cn/molecule-153801.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-thia-17-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
IUPAC Traditional name
8-thia-17-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
Synonyms
6,11-Dihydro[1]benzothiopyrano[4,3-b]indole
PD 146176
CAS Number
4079-26-9
MDL Number
MFCD05664738
PubChem SID
162247940
24724579
PubChem CID
297589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4620 external link Add to cart Please log in.
Data Source Data ID
PubChem 297589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.557733  H Acceptors
H Donor LogD (pH = 5.5) 3.9149008 
LogD (pH = 7.4) 3.9149005  Log P 3.9149008 
Molar Refractivity 73.5209 cm3 Polarizability 30.863285 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble >10 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
light tan solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... ALOX15(246)mouse ... ALOX15(11687)rat ... ALOX15(81639) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H11NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P4620 external link
Biochem/physiol Actions
15-Lipoxygenase inhibitor

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle