4112-4168 Screening compound: 2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide

4112-4168 Screening compound: 2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide
4112-4168 Screening compound: 2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4168
2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]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

4112-4168

Molecular Formula

C18H14F3N3OS2 (C18 H14 F3 N3 OS2)

Compound Name

2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-{7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)911-tetraen-12-ylsulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

SMILES

O=C(CSc1c(c(CCC2)c2s2)c2ncn1)Nc1c(C(F)(F)F)cccc1

InChI

InChI=1S/C18H14F3N3OS2/c19-18(20,21)11-5-1-2-6-12(11)24-14(25)8-26-16-15-10-4-3-7-13(10)27-17(15)23-9-22-16/h1-2,5-6,9H,3-4,7-8H2,(H,24,25)

InChI Key

WJKGRQBKXLBWKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.533

Distribution Coefficient, logD

4.533

Water Solubility, LogSw

-4.72

Polar Surface Area

43.751

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

4112-4168 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 4112-4168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4168?
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What is the minimum amount of 4112-4168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4168
  • 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 4112-4168 available by request