D076-0027 Screening compound: (E)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-3-phenyl-2-propenamide

D076-0027 Screening compound: (E)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-3-phenyl-2-propenamide
D076-0027 Screening compound: (E)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-3-phenyl-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D076-0027
(E)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-3-phenyl-2-propenamide

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

D076-0027

Molecular Formula

C21H23NO4S (C21 H23 NO4 S)

Compound Name

(E)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-3-phenyl-2-propenamide

IUPAC name

(2E)-N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-3-phenylprop-2-enamide

SMILES

COc1cccc(CN(C(CC2)CS2(=O)=O)C(/C=C/c2ccccc2)=O)c1

InChI

InChI=1S/C21H23NO4S/c1-26-20-9-5-8-18(14-20)15-22(19-12-13-27(24,25)16-19)21(23)11-10-17-6-3-2-4-7-17/h2-11,14,19H,12-13,15-16H2,1H3/t19-/m1/s1

InChI Key

IATFLCWKNTUPQK-LJQANCHMSA-N

MDL Number (MFCD)

MFCD06645857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.508

Distribution Coefficient, logD

2.508

Water Solubility, LogSw

-2.85

Polar Surface Area

50.876

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-0.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

D076-0027 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 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
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D076-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D076-0027?
Check Price and Availability of D076-0027, 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 D076-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D076-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D076-0027
  • 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 D076-0027 available by request