D097-0031 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-(2,5-dioxo-1-pyrrolidinyl)acetate

D097-0031 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-(2,5-dioxo-1-pyrrolidinyl)acetate
D097-0031 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-(2,5-dioxo-1-pyrrolidinyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D097-0031
3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-(2,5-dioxo-1-pyrrolidinyl)acetate

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

D097-0031

Molecular Formula

C23H20N2O7S (C23 H20 N2 O7 S)

Compound Name

3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-(2,5-dioxo-1-pyrrolidinyl)acetate

IUPAC name

3-benzoyl-2-ethyl-11-dioxo-2H-1lambda62-benzothiazin-4-yl 2-(25-dioxopyrrolidin-1-yl)acetate

SMILES

CCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)OC(CN(C(CC1)=O)C1=O)=O)S2(=O)=O

InChI

InChI=1S/C23H20N2O7S/c1-2-25-21(22(29)15-8-4-3-5-9-15)23(16-10-6-7-11-17(16)33(25,30)31)32-20(28)14-24-18(26)12-13-19(24)27/h3-11H,2,12-14H2,1H3

InChI Key

LWGCGVXHMQKUQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26967246

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.49

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.494

Distribution Coefficient, logD

1.494

Water Solubility, LogSw

-2.54

Polar Surface Area

95.587

Acid Dissociation Constant (pKa)

19.84

Base Dissociation Constant (pKb)

-8.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

D097-0031 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D097-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D097-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D097-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D097-0031
  • 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 D097-0031 available by request