E539-0331 Screening compound: 1-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-morpholino-1,4-butanedione

E539-0331 Screening compound: 1-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-morpholino-1,4-butanedione
E539-0331 Screening compound: 1-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-morpholino-1,4-butanedione alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0331
1-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-morpholino-1,4-butanedione

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

E539-0331

Molecular Formula

C17H22N2O3S (C17 H22 N2 O3 S)

Compound Name

1-(2-methyl-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-4-morpholino-1,4-butanedione

IUPAC name

1-(2-methyl-34-dihydro-2H-14-benzothiazin-4-yl)-4-(morpholin-4-yl)butane-14-dione

SMILES

CC(C1)Sc(cccc2)c2N1C(CCC(N1CCOCC1)=O)=O

InChI

InChI=1S/C17H22N2O3S/c1-13-12-19(14-4-2-3-5-15(14)23-13)17(21)7-6-16(20)18-8-10-22-11-9-18/h2-5,13H,6-12H2,1H3/t13-/m0/s1

InChI Key

VBNNENPOGDCPKY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14897121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.509

Distribution Coefficient, logD

1.509

Water Solubility, LogSw

-2.01

Polar Surface Area

39.258

Acid Dissociation Constant (pKa)

22.44

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.94

E539-0331 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 E539-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0331?
Check Price and Availability of E539-0331, 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 E539-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0331
  • 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 E539-0331 available by request