Home > Compound List > Compound details
39978-25-1 molecular structure
click picture or here to close

ethyl 2-(thiophen-2-ylformamido)acetate

ChemBase ID: 40474
Molecular Formular: C9H11NO3S
Molecular Mass: 213.25354
Monoisotopic Mass: 213.04596422
SMILES and InChIs

SMILES:
C(=O)(c1sccc1)NCC(=O)OCC
Canonical SMILES:
CCOC(=O)CNC(=O)c1cccs1
InChI:
InChI=1S/C9H11NO3S/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)
InChIKey:
XXQPNHJALVNVJT-UHFFFAOYSA-N

Cite this record

CBID:40474 http://www.chembase.cn/molecule-40474.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(thiophen-2-ylformamido)acetate
IUPAC Traditional name
ethyl 2-(thiophen-2-ylformamido)acetate
Synonyms
Ethyl 2-[(2-thienylcarbonyl)amino]acetate
CAS Number
39978-25-1
MDL Number
MFCD00701883
PubChem SID
162045237
PubChem CID
1720748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1720748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.076286  H Acceptors
H Donor LogD (pH = 5.5) 0.94112885 
LogD (pH = 7.4) 0.9411288  Log P 0.94112885 
Molar Refractivity 52.5253 cm3 Polarizability 20.065647 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89 - 91 °C expand Show data source
89-91°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% 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