K248-0294 Screening compound: 3-{[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3-(trifluoromethyl)anilino]methyl}-4-methoxybenzaldehyde

K248-0294 Screening compound: 3-{[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3-(trifluoromethyl)anilino]methyl}-4-methoxybenzaldehyde
K248-0294 Screening compound: 3-{[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3-(trifluoromethyl)anilino]methyl}-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound K248-0294
3-{[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3-(trifluoromethyl)anilino]methyl}-4-methoxybenzaldehyde

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

K248-0294

Molecular Formula

C21H19F3N2O4S2 (C21 H19 F3 N2 O4 S2)

Compound Name

3-{[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3-(trifluoromethyl)anilino]methyl}-4-methoxybenzaldehyde

IUPAC name

3-[({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}[3-(trifluoromethyl)phenyl]amino)methyl]-4-methoxybenzaldehyde

SMILES

COc1c(CN(C2=NC(CS(C3)(=O)=O)C3S2)c2cc(C(F)(F)F)ccc2)cc(C=O)cc1

InChI

InChI=1S/C21H19F3N2O4S2/c1-30-18-6-5-13(10-27)7-14(18)9-26(16-4-2-3-15(8-16)21(22,23)24)20-25-17-11-32(28,29)12-19(17)31-20/h2-8,10,17,19H,9,11-12H2,1H3

InChI Key

FRLRWBRFBBDZQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06404071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.719

Distribution Coefficient, logD

3.719

Water Solubility, LogSw

-4.09

Polar Surface Area

61.805

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

K248-0294 in Drug Discovery

Included in Screening Libraries

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

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 K248-0294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K248-0294?
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What is the minimum amount of K248-0294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K248-0294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K248-0294
  • 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 K248-0294 available by request