8020-7648 Screening compound: 4,6-dimethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-3-pyridyl cyanide

8020-7648 Screening compound: 4,6-dimethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-3-pyridyl cyanide
8020-7648 Screening compound: 4,6-dimethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-3-pyridyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-7648
4,6-dimethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-3-pyridyl cyanide

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

8020-7648

Molecular Formula

C23H26N2O5S (C23 H26 N2 O5 S)

Compound Name

4,6-dimethyl-2-{[(5,6,7-triethoxy-3-oxo-1,3-dihydro-4-isobenzofuranyl)methyl]sulfanyl}-3-pyridyl cyanide

IUPAC name

46-dimethyl-2-{[(567-triethoxy-3-oxo-13-dihydro-2-benzofuran-4-yl)methyl]sulfanyl}pyridine-3-carbonitrile

SMILES

CCOc(c(COC1=O)c1c(CSc1nc(C)cc(C)c1C#N)c1OCC)c1OCC

InChI

InChI=1S/C23H26N2O5S/c1-6-27-19-16-11-30-23(26)18(16)17(20(28-7-2)21(19)29-8-3)12-31-22-15(10-24)13(4)9-14(5)25-22/h9H,6-8,11-12H2,1-5H3

InChI Key

STUAAMYMWWCBOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31944343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.746

Distribution Coefficient, logD

4.746

Water Solubility, LogSw

-4.63

Polar Surface Area

70.040

Acid Dissociation Constant (pKa)

24.17

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.48

8020-7648 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-7648 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-7648?
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What is the minimum amount of 8020-7648 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-7648
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-7648
  • 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 8020-7648 available by request