E539-0291 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-[(2,3-dimethoxyphenyl)methyl]-4-oxobutanamide

E539-0291 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-[(2,3-dimethoxyphenyl)methyl]-4-oxobutanamide
E539-0291 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-[(2,3-dimethoxyphenyl)methyl]-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0291
4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-[(2,3-dimethoxyphenyl)methyl]-4-oxobutanamide

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

E539-0291

Molecular Formula

C21H24N2O4S (C21 H24 N2 O4 S)

Compound Name

4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-[(2,3-dimethoxyphenyl)methyl]-4-oxobutanamide

IUPAC name

4-(34-dihydro-2H-14-benzothiazin-4-yl)-N-[(23-dimethoxyphenyl)methyl]-4-oxobutanamide

SMILES

COc1cccc(CNC(CCC(N2c(cccc3)c3SCC2)=O)=O)c1OC

InChI

InChI=1S/C21H24N2O4S/c1-26-17-8-5-6-15(21(17)27-2)14-22-19(24)10-11-20(25)23-12-13-28-18-9-4-3-7-16(18)23/h3-9H,10-14H2,1-2H3,(H,22,24)

InChI Key

QXTNYMOEOYCZFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.606

Distribution Coefficient, logD

2.606

Water Solubility, LogSw

-3.07

Polar Surface Area

54.843

Acid Dissociation Constant (pKa)

13.44

Base Dissociation Constant (pKb)

-0.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E539-0291 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with E539-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0291?
Check Price and Availability of E539-0291, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E539-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0291
  • 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 E539-0291 available by request