C998-0687 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino]acetamide

C998-0687 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino]acetamide
C998-0687 Screening compound: N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C998-0687
N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino]acetamide

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

C998-0687

Molecular Formula

C21H21ClFN3O3S2 (C21 H21 ClFN3 O3 S2)

Compound Name

N~1~-(3-chloro-4-fluorophenyl)-2-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)-3,4-dimethylanilino]acetamide

IUPAC name

N-(3-chloro-4-fluorophenyl)-2-[(34-dimethylphenyl)({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl})amino]acetamide

SMILES

Cc(cc1)c(C)cc1N(CC(Nc(cc1)cc(Cl)c1F)=O)C1=NC(CS(C2)(=O)=O)C2S1

InChI

InChI=1S/C21H21ClFN3O3S2/c1-12-3-5-15(7-13(12)2)26(21-25-18-10-31(28,29)11-19(18)30-21)9-20(27)24-14-4-6-17(23)16(22)8-14/h3-8,18-19H,9-11H2,1-2H3,(H,24,27)

InChI Key

AGQGKAYIVXIKJD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.705

Distribution Coefficient, logD

4.690

Water Solubility, LogSw

-4.82

Polar Surface Area

63.164

Acid Dissociation Constant (pKa)

8.86

Base Dissociation Constant (pKb)

2.88

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with C998-0687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C998-0687?
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What is the minimum amount of C998-0687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C998-0687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C998-0687
  • 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 C998-0687 available by request