D076-0023 Screening compound: (E)-3-(4-chlorophenyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-2-propenamide

D076-0023 Screening compound: (E)-3-(4-chlorophenyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-2-propenamide
D076-0023 Screening compound: (E)-3-(4-chlorophenyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D076-0023
(E)-3-(4-chlorophenyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-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

D076-0023

Molecular Formula

C21H22ClNO4S (C21 H22 ClNO4 S)

Compound Name

(E)-3-(4-chlorophenyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~1~-(3-methoxybenzyl)-2-propenamide

IUPAC name

(2E)-3-(4-chlorophenyl)-N-(11-dioxo-1lambda6-thiolan-3-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide

SMILES

COc1cccc(CN(C(CC2)CS2(=O)=O)C(/C=C/c(cc2)ccc2Cl)=O)c1

InChI

InChI=1S/C21H22ClNO4S/c1-27-20-4-2-3-17(13-20)14-23(19-11-12-28(25,26)15-19)21(24)10-7-16-5-8-18(22)9-6-16/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1

InChI Key

LUIGLNAFVSYJOX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD06645674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.93

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

3.098

Distribution Coefficient, logD

3.098

Water Solubility, LogSw

-3.79

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

D076-0023 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 D076-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D076-0023?
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What is the minimum amount of D076-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D076-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D076-0023
  • 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 D076-0023 available by request