Home > Compound List > Compound details
261363-80-8 molecular structure
click picture or here to close

4-chloro-6-methyl-2-(methylsulfanyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

ChemBase ID: 86413
Molecular Formular: C9H7ClN2O2S
Molecular Mass: 242.68208
Monoisotopic Mass: 241.99167615
SMILES and InChIs

SMILES:
N1(C(=O)c2c(cc(nc2Cl)C)C1=O)SC
Canonical SMILES:
CSN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
InChI:
InChI=1S/C9H7ClN2O2S/c1-4-3-5-6(7(10)11-4)9(14)12(15-2)8(5)13/h3H,1-2H3
InChIKey:
FWXJRCKSKDPYHH-UHFFFAOYSA-N

Cite this record

CBID:86413 http://www.chembase.cn/molecule-86413.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methyl-2-(methylsulfanyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
IUPAC Traditional name
4-chloro-6-methyl-2-(methylsulfanyl)pyrrolo[3,4-c]pyridine-1,3-dione
Synonyms
4-chloro-6-methyl-2-(methylthio)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CAS Number
261363-80-8
MDL Number
MFCD00207890
PubChem SID
162073529
PubChem CID
2798820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29539 external link Add to cart Please log in.
Data Source Data ID
PubChem 2798820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3268899  LogD (pH = 7.4) 1.32689 
Log P 1.32689  Molar Refractivity 60.3891 cm3
Polarizability 22.00055 Å3 Polar Surface Area 50.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

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