Home > Compound List > Compound details
438457-01-3 molecular structure
click picture or here to close

5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide

ChemBase ID: 26356
Molecular Formular: C9H11N3OS
Molecular Mass: 209.26814
Monoisotopic Mass: 209.06228299
SMILES and InChIs

SMILES:
c1(sc(c(c1C)C#N)N)C(=O)N(C)C
Canonical SMILES:
N#Cc1c(N)sc(c1C)C(=O)N(C)C
InChI:
InChI=1S/C9H11N3OS/c1-5-6(4-10)8(11)14-7(5)9(13)12(2)3/h11H2,1-3H3
InChIKey:
ZWMYVHMLPWMQOR-UHFFFAOYSA-N

Cite this record

CBID:26356 http://www.chembase.cn/molecule-26356.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide
IUPAC Traditional name
5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide
Synonyms
5-Amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide
CAS Number
438457-01-3
MDL Number
MFCD01921510
PubChem SID
160989663
PubChem CID
3773499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3773499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.022697  H Acceptors
H Donor LogD (pH = 5.5) 0.8907072 
LogD (pH = 7.4) 0.8907072  Log P 0.8907072 
Molar Refractivity 56.4428 cm3 Polarizability 20.306879 Å3
Polar Surface Area 70.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

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