3681-4116 Screening compound: ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

3681-4116 Screening compound: ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate
3681-4116 Screening compound: ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-4116
ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

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

3681-4116

Molecular Formula

C24H19ClN2O4 (C24 H19 ClN2 O4)

Compound Name

ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

IUPAC name

ethyl 4-{5-[(1E)-2-[(2-chloro-6-methylphenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

SMILES

CCOC(c(cc1)ccc1-c1ccc(/C=C(/C(Nc(c(C)ccc2)c2Cl)=O)\C#N)o1)=O

InChI

InChI=1S/C24H19ClN2O4/c1-3-30-24(29)17-9-7-16(8-10-17)21-12-11-19(31-21)13-18(14-26)23(28)27-22-15(2)5-4-6-20(22)25/h4-13H,3H2,1-2H3,(H,27,28)

InChI Key

ZEBNPVTZXGTJDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02608468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.901

Distribution Coefficient, logD

5.753

Water Solubility, LogSw

-6.01

Polar Surface Area

67.314

Acid Dissociation Constant (pKa)

7.79

Base Dissociation Constant (pKb)

-1.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

3681-4116 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 3681-4116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-4116?
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What is the minimum amount of 3681-4116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-4116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-4116
  • 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 3681-4116 available by request