Home > Compound List > Compound details
494772-87-1 molecular structure
click picture or here to close

3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

ChemBase ID: 160327
Molecular Formular: C16H19N3O2S
Molecular Mass: 317.40596
Monoisotopic Mass: 317.11979786
SMILES and InChIs

SMILES:
c1(cc(sc1C(=O)N)c1ccc(cc1)CN1CCOCC1)N
Canonical SMILES:
NC(=O)c1sc(cc1N)c1ccc(cc1)CN1CCOCC1
InChI:
InChI=1S/C16H19N3O2S/c17-13-9-14(22-15(13)16(18)20)12-3-1-11(2-4-12)10-19-5-7-21-8-6-19/h1-4,9H,5-8,10,17H2,(H2,18,20)
InChIKey:
UNTPTSFVGRSTDC-UHFFFAOYSA-N

Cite this record

CBID:160327 http://www.chembase.cn/molecule-160327.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
IUPAC Traditional name
3-amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
Synonyms
3-Amino-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide
N-Des(aminocarbonyl) AZ-TAK1 Inhibitor
3-Amino-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
CAS Number
494772-87-1
PubChem SID
162254462
PubChem CID
21914258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618295 external link Add to cart
PubChem 21914258 external link
Data Source Data ID Price
TRC
A618295 external link Add to cart Please log in.
Data Source Data ID
PubChem 21914258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.332857  H Acceptors
H Donor LogD (pH = 5.5) 0.24142078 
LogD (pH = 7.4) 1.7196368  Log P 1.9246693 
Molar Refractivity 89.2642 cm3 Polarizability 34.58935 Å3
Polar Surface Area 81.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Dimethyl Sulfoxide expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A618295 external link
Intermediate in the preparation of ureido-carboxamido thiophenes as inhibitors of IKK2 kinase.

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