K413-0516 Screening compound: ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K413-0516 Screening compound: ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K413-0516 Screening compound: ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0516
ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

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

K413-0516

Molecular Formula

C22H24N2O3S2 (C22 H24 N2 O3 S2)

Compound Name

ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2c[nH]c3c2cccc3)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C22H24N2O3S2/c1-2-27-22(26)20-15-9-4-3-5-11-17(15)29-21(20)24-19(25)13-28-18-12-23-16-10-7-6-8-14(16)18/h6-8,10,12,23H,2-5,9,11,13H2,1H3,(H,24,25)

InChI Key

UAMBMKGOBUYWCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03019150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.216

Distribution Coefficient, logD

3.034

Water Solubility, LogSw

-5.27

Polar Surface Area

53.787

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

K413-0516 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K413-0516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0516?
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What is the minimum amount of K413-0516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0516
  • 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 K413-0516 available by request