K291-0161 Screening compound: 3,3-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)prop-2-enamide

K291-0161 Screening compound: 3,3-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)prop-2-enamide
K291-0161 Screening compound: 3,3-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K291-0161
3,3-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)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

K291-0161

Molecular Formula

C25H18Cl2F2N2OS2 (C25 H18 Cl2 F2 N2 OS2)

Compound Name

3,3-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)prop-2-enamide

IUPAC name

33-bis({[(2-chloro-4-fluorophenyl)methyl]sulfanyl})-2-cyano-N-(3-methylphenyl)prop-2-enamide

SMILES

Cc1cccc(NC(C(C#N)=C(SCc(ccc(F)c2)c2Cl)SCc(ccc(F)c2)c2Cl)=O)c1

InChI

InChI=1S/C25H18Cl2F2N2OS2/c1-15-3-2-4-20(9-15)31-24(32)21(12-30)25(33-13-16-5-7-18(28)10-22(16)26)34-14-17-6-8-19(29)11-23(17)27/h2-11H,13-14H2,1H3,(H,31,32)

InChI Key

ZBVPJYJWNDDRCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15091374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.184

Distribution Coefficient, logD

8.174

Water Solubility, LogSw

-6.47

Polar Surface Area

40.114

Acid Dissociation Constant (pKa)

9.02

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

References: we are preparing a list of scientific research reports with K291-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K291-0161?
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What is the minimum amount of K291-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K291-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K291-0161
  • 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 K291-0161 available by request