2425-4356 Screening compound: (2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide

2425-4356 Screening compound: (2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
2425-4356 Screening compound: (2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2425-4356
(2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-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

2425-4356

Molecular Formula

C18H15N3O3S (C18 H15 N3 O3 S)

Compound Name

(2E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide

IUPAC name

(2E)-N-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide

SMILES

N#Cc1c(NC(/C=C/c2cc([N+]([O-])=O)ccc2)=O)sc2c1CCCC2

InChI

InChI=1S/C18H15N3O3S/c19-11-15-14-6-1-2-7-16(14)25-18(15)20-17(22)9-8-12-4-3-5-13(10-12)21(23)24/h3-5,8-10H,1-2,6-7H2,(H,20,22)

InChI Key

ROISWWBADGRWDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01180194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.377

Distribution Coefficient, logD

3.204

Water Solubility, LogSw

-4.56

Polar Surface Area

73.269

Acid Dissociation Constant (pKa)

6.26

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

2425-4356 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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 2425-4356 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2425-4356?
Check Price and Availability of 2425-4356, 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 2425-4356 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2425-4356
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2425-4356
  • 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 2425-4356 available by request