5954-1551 Screening compound: 2-benzyl-3-(2-ethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

5954-1551 Screening compound: 2-benzyl-3-(2-ethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione
5954-1551 Screening compound: 2-benzyl-3-(2-ethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-1551
2-benzyl-3-(2-ethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

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

5954-1551

Molecular Formula

C22H22N2O3S (C22 H22 N2 O3 S)

Compound Name

2-benzyl-3-(2-ethoxyphenyl)-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

IUPAC name

2-benzyl-3-(2-ethoxyphenyl)-34-dihydro-2H-1lambda624-benzothiadiazine-11-dione

SMILES

CCOc1c(C(Nc2c3cccc2)N(Cc2ccccc2)S3(=O)=O)cccc1

InChI

InChI=1S/C22H22N2O3S/c1-2-27-20-14-8-6-12-18(20)22-23-19-13-7-9-15-21(19)28(25,26)24(22)16-17-10-4-3-5-11-17/h3-15,22-23H,2,16H2,1H3/t22-/m0/s1

InChI Key

DOVNHCUKEDLHJS-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD06666061

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.627

Distribution Coefficient, logD

4.627

Water Solubility, LogSw

-4.36

Polar Surface Area

50.246

Acid Dissociation Constant (pKa)

16.39

Base Dissociation Constant (pKb)

-4.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

5954-1551 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5954-1551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-1551?
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What is the minimum amount of 5954-1551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-1551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-1551
  • 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 5954-1551 available by request