C998-0632 Screening compound: 2-[(4-fluorobenzyl)-3,4-dimethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

C998-0632 Screening compound: 2-[(4-fluorobenzyl)-3,4-dimethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione
C998-0632 Screening compound: 2-[(4-fluorobenzyl)-3,4-dimethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0632
2-[(4-fluorobenzyl)-3,4-dimethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

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

C998-0632

Molecular Formula

C20H21FN2O2S2 (C20 H21 FN2 O2 S2)

Compound Name

2-[(4-fluorobenzyl)-3,4-dimethylanilino]-3a,4,6,6a-tetrahydro-5H-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione

IUPAC name

2-[(34-dimethylphenyl)[(4-fluorophenyl)methyl]amino]-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazole-55-dione

SMILES

Cc(cc1)c(C)cc1N(Cc(cc1)ccc1F)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C20H21FN2O2S2/c1-13-3-8-17(9-14(13)2)23(10-15-4-6-16(21)7-5-15)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3

InChI Key

KKDPXKYRYHRLRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.598

Distribution Coefficient, logD

4.598

Water Solubility, LogSw

-4.37

Polar Surface Area

40.015

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

3.92

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

C998-0632 in Drug Discovery

Included in Screening Libraries

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

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with C998-0632 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C998-0632 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0632
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0632
  • 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 C998-0632 available by request