D076-0217 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-(2-nitrophenoxy)acetamide

D076-0217 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-(2-nitrophenoxy)acetamide
D076-0217 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-(2-nitrophenoxy)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D076-0217
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-(2-nitrophenoxy)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

D076-0217

Molecular Formula

C19H19FN2O6S (C19 H19 FN2 O6 S)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-(2-nitrophenoxy)acetamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-nitrophenoxy)acetamide

SMILES

[O-][N+](c(cccc1)c1OCC(N(Cc(cccc1)c1F)C(CC1)CS1(=O)=O)=O)=O

InChI

InChI=1S/C19H19FN2O6S/c20-16-6-2-1-5-14(16)11-21(15-9-10-29(26,27)13-15)19(23)12-28-18-8-4-3-7-17(18)22(24)25/h1-8,15H,9-13H2/t15-/m1/s1

InChI Key

CWKNEECPHOGKAI-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD07426663

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.936

Distribution Coefficient, logD

1.936

Water Solubility, LogSw

-2.43

Polar Surface Area

83.999

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

D076-0217 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D076-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D076-0217?
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What is the minimum amount of D076-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D076-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D076-0217
  • 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 D076-0217 available by request