3112-5273 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide

3112-5273 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide
3112-5273 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3112-5273
N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide

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

3112-5273

Molecular Formula

C21H24N2O2S (C21 H24 N2 O2 S)

Compound Name

N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide

IUPAC name

N-{3-cyano-4H5H6H7H8H-cyclohepta[b]thiophen-2-yl}-2-(4-propylphenoxy)acetamide

SMILES

CCCc(cc1)ccc1OCC(Nc(sc1c2CCCCC1)c2C#N)=O

InChI

InChI=1S/C21H24N2O2S/c1-2-6-15-9-11-16(12-10-15)25-14-20(24)23-21-18(13-22)17-7-4-3-5-8-19(17)26-21/h9-12H,2-8,14H2,1H3,(H,23,24)

InChI Key

LXSVPEJESGJWBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01919517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.586

Distribution Coefficient, logD

4.407

Water Solubility, LogSw

-5.31

Polar Surface Area

47.718

Acid Dissociation Constant (pKa)

6.25

Base Dissociation Constant (pKb)

-4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

3112-5273 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Lipid Metabolism Library (9174 compounds)

Proline Kinase Library (2105 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 3112-5273 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3112-5273?
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What is the minimum amount of 3112-5273 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3112-5273
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3112-5273
  • 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 3112-5273 available by request