1988-1823 Screening compound: ethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1988-1823 Screening compound: ethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1988-1823 Screening compound: ethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1988-1823
ethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

1988-1823

Molecular Formula

C20H21NO5S (C20 H21 NO5 S)

Compound Name

ethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-(23-dihydro-14-benzodioxine-2-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C2Oc(cccc3)c3OC2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H21NO5S/c1-2-24-20(23)17-12-7-3-6-10-16(12)27-19(17)21-18(22)15-11-25-13-8-4-5-9-14(13)26-15/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,21,22)/t15-/m0/s1

InChI Key

FKZHBJGYFSPJNC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00569213

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.112

Distribution Coefficient, logD

1.143

Water Solubility, LogSw

-4.36

Polar Surface Area

59.235

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-4.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

1988-1823 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 1988-1823 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1988-1823?
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What is the minimum amount of 1988-1823 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1988-1823
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1988-1823
  • 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 1988-1823 available by request