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

N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

ChemBase ID: 510105
Molecular Formular: C14H14FN3O3S
Molecular Mass: 323.3426632
Monoisotopic Mass: 323.07399054
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc2c([nH]1)ccc(c2)F
Canonical SMILES:
O=C(NC1C=CS(=O)(=O)C1)CCc1nc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C14H14FN3O3S/c15-9-1-2-11-12(7-9)18-13(17-11)3-4-14(19)16-10-5-6-22(20,21)8-10/h1-2,5-7,10H,3-4,8H2,(H,16,19)(H,17,18)
InChIKey:
IODYACAONFRTHC-UHFFFAOYSA-N

Cite this record

CBID:510105 http://www.chembase.cn/molecule-510105.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
IUPAC Traditional name
N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
Synonyms
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40472045 external link Add to cart
Data Source Data ID Price
ChemBridge
40472045 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 11.861664  H Acceptors
H Donor LogD (pH = 5.5) -0.37406626 
LogD (pH = 7.4) -0.14096418  Log P -0.13688475 
Molar Refractivity 77.6989 cm3 Polarizability 31.662739 Å3
Polar Surface Area 91.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.1  LOG S -2.78 
Polar Surface Area 91.92 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