K413-0413 Screening compound: ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K413-0413 Screening compound: ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K413-0413 Screening compound: ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0413
ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[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

K413-0413

Molecular Formula

C23H26N2O3S2 (C23 H26 N2 O3 S2)

Compound Name

ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(1-propyl-1H-indol-3-yl)sulfanyl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCCn1c(cccc2)c2c(SCC(Nc2c(C(OCC)=O)c(CCC3)c3s2)=O)c1

InChI

InChI=1S/C23H26N2O3S2/c1-3-12-25-13-19(15-8-5-6-10-17(15)25)29-14-20(26)24-22-21(23(27)28-4-2)16-9-7-11-18(16)30-22/h5-6,8,10,13H,3-4,7,9,11-12,14H2,1-2H3,(H,24,26)

InChI Key

QIJJLBYONQNXJD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.936

Distribution Coefficient, logD

2.734

Water Solubility, LogSw

-4.66

Polar Surface Area

45.933

Acid Dissociation Constant (pKa)

5.20

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

K413-0413 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with K413-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0413?
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What is the minimum amount of K413-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0413
  • 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 K413-0413 available by request