D076-0233 Screening compound: (E)-3-[4-(tert-butyl)phenyl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-propenamide

D076-0233 Screening compound: (E)-3-[4-(tert-butyl)phenyl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-propenamide
D076-0233 Screening compound: (E)-3-[4-(tert-butyl)phenyl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D076-0233
(E)-3-[4-(tert-butyl)phenyl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-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

D076-0233

Molecular Formula

C24H28FNO3S (C24 H28 FNO3 S)

Compound Name

(E)-3-[4-(tert-butyl)phenyl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(2-fluorobenzyl)-2-propenamide

IUPAC name

(2E)-3-(4-tert-butylphenyl)-N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

SMILES

CC(C)(C)c1ccc(/C=C/C(N(Cc(cccc2)c2F)C(CC2)CS2(=O)=O)=O)cc1

InChI

InChI=1S/C24H28FNO3S/c1-24(2,3)20-11-8-18(9-12-20)10-13-23(27)26(21-14-15-30(28,29)17-21)16-19-6-4-5-7-22(19)25/h4-13,21H,14-17H2,1-3H3/t21-/m1/s1

InChI Key

QTGBQLNGBXVEEF-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD06651138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.717

Distribution Coefficient, logD

4.717

Water Solubility, LogSw

-4.53

Polar Surface Area

43.332

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-2.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

D076-0233 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D076-0233 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D076-0233?
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What is the minimum amount of D076-0233 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D076-0233
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D076-0233
  • 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 D076-0233 available by request