4072-2699 Screening compound: (E)-N,N-dibenzyl-N'-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}methanimidamide

4072-2699 Screening compound: (E)-N,N-dibenzyl-N'-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}methanimidamide
4072-2699 Screening compound: (E)-N,N-dibenzyl-N'-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}methanimidamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4072-2699
(E)-N,N-dibenzyl-N'-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}methanimidamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4072-2699

Molecular Formula

C25H25N3S (C25 H25 N3 S)

Compound Name

(E)-N,N-dibenzyl-N'-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}methanimidamide

IUPAC name

(E)-NN-dibenzyl-N'-{3-cyano-4H5H6H7H8H-cyclohepta[b]thiophen-2-yl}methanimidamide

SMILES

N#Cc1c(/N=C/N(Cc2ccccc2)Cc2ccccc2)sc2c1CCCCC2

InChI

InChI=1S/C25H25N3S/c26-16-23-22-14-8-3-9-15-24(22)29-25(23)27-19-28(17-20-10-4-1-5-11-20)18-21-12-6-2-7-13-21/h1-2,4-7,10-13,19H,3,8-9,14-15,17-18H2

InChI Key

ZKYCUXHBJUVCNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02988795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.56

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.892

Distribution Coefficient, logD

5.886

Water Solubility, LogSw

-5.98

Polar Surface Area

28.139

Acid Dissociation Constant (pKa)

26.69

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

4072-2699 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Proline Kinase Library (2105 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4072-2699 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4072-2699?
Check Price and Availability of 4072-2699, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4072-2699 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4072-2699
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4072-2699
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4072-2699 available by request