K291-0078 Screening compound: (2E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enamide

K291-0078 Screening compound: (2E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enamide
K291-0078 Screening compound: (2E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K291-0078
(2E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]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

K291-0078

Molecular Formula

C27H24ClN3O3S (C27 H24 ClN3 O3 S)

Compound Name

(2E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enamide

IUPAC name

(2E)-N-[(2H-13-benzodioxol-5-yl)methyl]-3-{[(4-chlorophenyl)methyl]sulfanyl}-2-cyano-3-[(4-ethylphenyl)amino]prop-2-enamide

SMILES

CCc(cc1)ccc1N/C(/SCc(cc1)ccc1Cl)=C(\C(NCc(cc1)cc2c1OCO2)=O)/C#N

InChI

InChI=1S/C27H24ClN3O3S/c1-2-18-5-10-22(11-6-18)31-27(35-16-19-3-8-21(28)9-4-19)23(14-29)26(32)30-15-20-7-12-24-25(13-20)34-17-33-24/h3-13,31H,2,15-17H2,1H3,(H,30,32)

InChI Key

LWYXZXGCQPQUOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02935386

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.02

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.210

Distribution Coefficient, logD

6.205

Water Solubility, LogSw

-6.15

Polar Surface Area

68.515

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

References: we are preparing a list of scientific research reports with K291-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K291-0078?
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What is the minimum amount of K291-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K291-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K291-0078
  • 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 K291-0078 available by request