1988-1822 Screening compound: 2,4-diethyl 5-(2,3-dihydro-1,4-benzodioxine-2-amido)-3-methylthiophene-2,4-dicarboxylate

1988-1822 Screening compound: 2,4-diethyl 5-(2,3-dihydro-1,4-benzodioxine-2-amido)-3-methylthiophene-2,4-dicarboxylate
1988-1822 Screening compound: 2,4-diethyl 5-(2,3-dihydro-1,4-benzodioxine-2-amido)-3-methylthiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1988-1822
2,4-diethyl 5-(2,3-dihydro-1,4-benzodioxine-2-amido)-3-methylthiophene-2,4-dicarboxylate

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

1988-1822

Molecular Formula

C20H21NO7S (C20 H21 NO7 S)

Compound Name

2,4-diethyl 5-(2,3-dihydro-1,4-benzodioxine-2-amido)-3-methylthiophene-2,4-dicarboxylate

IUPAC name

24-diethyl 5-(23-dihydro-14-benzodioxine-2-amido)-3-methylthiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(C2Oc(cccc3)c3OC2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C20H21NO7S/c1-4-25-19(23)15-11(3)16(20(24)26-5-2)29-18(15)21-17(22)14-10-27-12-8-6-7-9-13(12)28-14/h6-9,14H,4-5,10H2,1-3H3,(H,21,22)/t14-/m0/s1

InChI Key

KLASMDTYILEZIY-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01070936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.580

Distribution Coefficient, logD

0.790

Water Solubility, LogSw

-3.81

Polar Surface Area

80.068

Acid Dissociation Constant (pKa)

4.61

Base Dissociation Constant (pKb)

-8.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

1988-1822 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 1988-1822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1988-1822?
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What is the minimum amount of 1988-1822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1988-1822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1988-1822
  • 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 1988-1822 available by request