D337-0694 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(4-ethylbenzyl)-5-(2-thienyl)-3-isoxazolecarboxamide

D337-0694 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(4-ethylbenzyl)-5-(2-thienyl)-3-isoxazolecarboxamide
D337-0694 Screening compound: N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(4-ethylbenzyl)-5-(2-thienyl)-3-isoxazolecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D337-0694
N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(4-ethylbenzyl)-5-(2-thienyl)-3-isoxazolecarboxamide

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

D337-0694

Molecular Formula

C21H22N2O4S2 (C21 H22 N2 O4 S2)

Compound Name

N~3~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(4-ethylbenzyl)-5-(2-thienyl)-3-isoxazolecarboxamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(4-ethylphenyl)methyl]-5-(thiophen-2-yl)-12-oxazole-3-carboxamide

SMILES

CCc1ccc(CN(C(CC2)CS2(=O)=O)C(c2noc(-c3cccs3)c2)=O)cc1

InChI

InChI=1S/C21H22N2O4S2/c1-2-15-5-7-16(8-6-15)13-23(17-9-11-29(25,26)14-17)21(24)18-12-19(27-22-18)20-4-3-10-28-20/h3-8,10,12,17H,2,9,11,13-14H2,1H3/t17-/m1/s1

InChI Key

FEQKZIOQISBBQL-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD12917641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.464

Distribution Coefficient, logD

3.464

Water Solubility, LogSw

-3.65

Polar Surface Area

66.413

Acid Dissociation Constant (pKa)

20.33

Base Dissociation Constant (pKb)

-6.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D337-0694 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D337-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D337-0694?
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What is the minimum amount of D337-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D337-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D337-0694
  • 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 D337-0694 available by request