D076-0116 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-fluorobenzyl)-3-methylbenzamide

D076-0116 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-fluorobenzyl)-3-methylbenzamide
D076-0116 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-fluorobenzyl)-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D076-0116
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-fluorobenzyl)-3-methylbenzamide

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

D076-0116

Molecular Formula

C19H20FNO3S (C19 H20 FNO3 S)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-fluorobenzyl)-3-methylbenzamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(3-fluorophenyl)methyl]-3-methylbenzamide

SMILES

Cc1cccc(C(N(Cc2cc(F)ccc2)C(CC2)CS2(=O)=O)=O)c1

InChI

InChI=1S/C19H20FNO3S/c1-14-4-2-6-16(10-14)19(22)21(18-8-9-25(23,24)13-18)12-15-5-3-7-17(20)11-15/h2-7,10-11,18H,8-9,12-13H2,1H3/t18-/m1/s1

InChI Key

NUBSSAXPOVIUDX-GOSISDBHSA-N

MDL Number (MFCD)

MFCD06648787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.368

Distribution Coefficient, logD

2.368

Water Solubility, LogSw

-2.61

Polar Surface Area

43.860

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

-6.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

D076-0116 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D076-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D076-0116?
Check Price and Availability of D076-0116, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D076-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D076-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D076-0116
  • 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 D076-0116 available by request