3681-3092 Screening compound: (2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide

3681-3092 Screening compound: (2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide
3681-3092 Screening compound: (2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3092
(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide

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

3681-3092

Molecular Formula

C21H14BrN3O4 (C21 H14 BrN3 O4)

Compound Name

(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide

IUPAC name

(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methyl-2-nitrophenyl)prop-2-enamide

SMILES

Cc(cc1)cc([N+]([O-])=O)c1NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2Br)o1)=O

InChI

InChI=1S/C21H14BrN3O4/c1-13-2-8-18(19(10-13)25(27)28)24-21(26)15(12-23)11-17-7-9-20(29-17)14-3-5-16(22)6-4-14/h2-11H,1H3,(H,24,26)

InChI Key

IAKPGVXJDMFKLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.26

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.058

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-5.43

Polar Surface Area

80.338

Acid Dissociation Constant (pKa)

5.94

Base Dissociation Constant (pKb)

-3.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

3681-3092 in Drug Discovery

Included in Screening Libraries

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 3681-3092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3092?
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What is the minimum amount of 3681-3092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3092
  • 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 3681-3092 available by request