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Home Nitriles (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(thiophen-2-yl)prop-2-enenitrile

(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(thiophen-2-yl)prop-2-enenitrile

CAS No.:
104030-31-1
Catalog Number:
AG01EM4B
Molecular Formula:
C14H9N3S
Molecular Weight:
251.3064
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Product Description
Catalog Number:
AG01EM4B
Chemical Name:
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(thiophen-2-yl)prop-2-enenitrile
CAS Number:
104030-31-1
Molecular Formula:
C14H9N3S
Molecular Weight:
251.3064
MDL Number:
MFCD00238786
IUPAC Name:
(E)-2-(1H-benzimidazol-2-yl)-3-thiophen-2-ylprop-2-enenitrile
InChI:
InChI=1S/C14H9N3S/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-8H,(H,16,17)/b10-8+
InChI Key:
MDVSLHGZTWHJMW-CSKARUKUSA-N
SMILES:
N#C/C(=C\c1cccs1)/c1nc2c([nH]1)cccc2
Properties
Complexity:
384  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
251.052g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
251.307g/mol
Monoisotopic Mass:
251.052g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  
Literature
Title Journal
Time-dependent botulinum neurotoxin serotype A metalloprotease inhibitors. Bioorganic & medicinal chemistry 20111215
Benzimidazole derivatives related to 2,3-acrylonitriles, benzimidazo[1,2-a]quinolines and fluorenes: synthesis, antitumor evaluation in vitro and crystal structure determination. European journal of medicinal chemistry 20100601
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles. Journal of medicinal chemistry 20040617
Properties