6197-5944 Screening compound: ethyl 2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

6197-5944 Screening compound: ethyl 2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
6197-5944 Screening compound: ethyl 2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-5944
ethyl 2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-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

6197-5944

Molecular Formula

C22H24N4O4S2 (C22 H24 N4 O4 S2)

Compound Name

ethyl 2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{3-oxo-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CN2N=Nc(sc3c4CCCC3)c4C2=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C22H24N4O4S2/c1-2-30-22(29)18-13-8-4-6-10-15(13)31-19(18)23-16(27)11-26-21(28)17-12-7-3-5-9-14(12)32-20(17)24-25-26/h2-11H2,1H3,(H,23,27)

InChI Key

GSSOFHWSMAOMKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04065032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.626

Distribution Coefficient, logD

2.910

Water Solubility, LogSw

-4.37

Polar Surface Area

84.374

Acid Dissociation Constant (pKa)

5.69

Base Dissociation Constant (pKb)

-3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

6197-5944 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6197-5944 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6197-5944?
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What is the minimum amount of 6197-5944 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-5944
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-5944
  • 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 6197-5944 available by request