D092-0094 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(3-methoxyphenyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide

D092-0094 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(3-methoxyphenyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide
D092-0094 Screening compound: 2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(3-methoxyphenyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D092-0094
2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(3-methoxyphenyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide

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

D092-0094

Molecular Formula

C31H33N3O8S (C31 H33 N3 O8 S)

Compound Name

2-{(3-methoxybenzyl)[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}-2-(3-methoxyphenyl)-N~1~-(tetrahydro-2-furanylmethyl)acetamide

IUPAC name

2-(3-methoxyphenyl)-2-{N-[(3-methoxyphenyl)methyl]-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamido}-N-[(oxolan-2-yl)methyl]acetamide

SMILES

COc1cccc(CN(C(C(NCC2OCCC2)=O)c2cc(OC)ccc2)C(CN(C(c2c3cccc2)=O)S3(=O)=O)=O)c1

InChI

InChI=1S/C31H33N3O8S/c1-40-23-10-5-8-21(16-23)19-33(28(35)20-34-31(37)26-13-3-4-14-27(26)43(34,38)39)29(22-9-6-11-24(17-22)41-2)30(36)32-18-25-12-7-15-42-25/h3-6,8-11,13-14,16-17,25,29H,7,12,15,18-20H2,1-2H3,(H,32,36)

InChI Key

ZBJYOHYPZBHRRD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03114692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

607.68

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.186

Distribution Coefficient, logD

2.186

Water Solubility, LogSw

-3.03

Polar Surface Area

108.007

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

1.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

D092-0094 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with D092-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D092-0094?
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What is the minimum amount of D092-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D092-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D092-0094
  • 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 D092-0094 available by request