8003-4569 Screening compound: propan-2-yl 4-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate

8003-4569 Screening compound: propan-2-yl 4-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate
8003-4569 Screening compound: propan-2-yl 4-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-4569
propan-2-yl 4-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate

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

8003-4569

Molecular Formula

C16H20N2O3S (C16 H20 N2 O3 S)

Compound Name

propan-2-yl 4-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate

IUPAC name

propan-2-yl 4-[(3-cyano-456-trimethylpyridin-2-yl)sulfanyl]-3-oxobutanoate

SMILES

CC(C)OC(CC(CSc1nc(C)c(C)c(C)c1C#N)=O)=O

InChI

InChI=1S/C16H20N2O3S/c1-9(2)21-15(20)6-13(19)8-22-16-14(7-17)11(4)10(3)12(5)18-16/h9H,6,8H2,1-5H3

InChI Key

QHLQHSHKENPABH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00743877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.877

Distribution Coefficient, logD

2.877

Water Solubility, LogSw

-2.96

Polar Surface Area

59.212

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

8003-4569 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8003-4569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-4569?
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What is the minimum amount of 8003-4569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-4569
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-4569
  • 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 8003-4569 available by request