3771-9518 Screening compound: butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]benzoate

3771-9518 Screening compound: butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]benzoate
3771-9518 Screening compound: butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3771-9518
butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]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

3771-9518

Molecular Formula

C20H20N2O4 (C20 H20 N2 O4)

Compound Name

butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]benzoate

IUPAC name

butyl 4-[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamido]benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(/C(/C#N)=C/c1ccc(C)o1)=O)=O

InChI

InChI=1S/C20H20N2O4/c1-3-4-11-25-20(24)15-6-8-17(9-7-15)22-19(23)16(13-21)12-18-10-5-14(2)26-18/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)

InChI Key

AMAWXXCWWSXLAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02928169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.854

Distribution Coefficient, logD

4.793

Water Solubility, LogSw

-4.63

Polar Surface Area

68.697

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3771-9518 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

KRAS-Targeted Library (16000 compounds)

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

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3771-9518 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3771-9518?
Check Price and Availability of 3771-9518, 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 3771-9518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3771-9518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3771-9518
  • 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 3771-9518 available by request