Home > Compound List > Compound details
 molecular structure
click picture or here to close

N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

ChemBase ID: 470201
Molecular Formular: C22H21N3O2S
Molecular Mass: 391.48604
Monoisotopic Mass: 391.13544793
SMILES and InChIs

SMILES:
s1c(C2N(Cc3oc(cc3)C)CCC2)ccc1C(=O)Nc1cc(C#N)ccc1
Canonical SMILES:
N#Cc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)C
InChI:
InChI=1S/C22H21N3O2S/c1-15-7-8-18(27-15)14-25-11-3-6-19(25)20-9-10-21(28-20)22(26)24-17-5-2-4-16(12-17)13-23/h2,4-5,7-10,12,19H,3,6,11,14H2,1H3,(H,24,26)
InChIKey:
MBKHJQPQQWGSST-UHFFFAOYSA-N

Cite this record

CBID:470201 http://www.chembase.cn/molecule-470201.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
IUPAC Traditional name
N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
Synonyms
N-(3-cyanophenyl)-5-{1-[(5-methyl-2-furyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33914170 external link Add to cart
Data Source Data ID Price
ChemBridge
33914170 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.496786  H Acceptors
H Donor LogD (pH = 5.5) 2.2035608 
LogD (pH = 7.4) 3.9005635  Log P 4.35779 
Molar Refractivity 111.8942 cm3 Polarizability 41.665646 Å3
Polar Surface Area 69.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.33  LOG S -6.01 
Polar Surface Area 69.27 Å2 Rotatable Bonds

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