D239-0110 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pentanoate

D239-0110 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pentanoate
D239-0110 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D239-0110
2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pentanoate

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

D239-0110

Molecular Formula

C23H23NO5S (C23 H23 NO5 S)

Compound Name

2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pentanoate

IUPAC name

3-benzoyl-11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl pentanoate

SMILES

CCCCC(OC(c1c2cccc1)=C(C(c1ccccc1)=O)N(CC=C)S2(=O)=O)=O

InChI

InChI=1S/C23H23NO5S/c1-3-5-15-20(25)29-23-18-13-9-10-14-19(18)30(27,28)24(16-4-2)21(23)22(26)17-11-7-6-8-12-17/h4,6-14H,2-3,5,15-16H2,1H3

InChI Key

CKNUTYLZMZPMHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14815038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.568

Distribution Coefficient, logD

4.568

Water Solubility, LogSw

-4.57

Polar Surface Area

65.761

Acid Dissociation Constant (pKa)

22.52

Base Dissociation Constant (pKb)

-10.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

D239-0110 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 D239-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D239-0110?
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What is the minimum amount of D239-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D239-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D239-0110
  • 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 D239-0110 available by request