3112-5197 Screening compound: ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

3112-5197 Screening compound: ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
3112-5197 Screening compound: ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3112-5197
ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

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

3112-5197

Molecular Formula

C20H22F3N3O3S2 (C20 H22 F3 N3 O3 S2)

Compound Name

ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nc(C(F)(F)F)cc(C)n2)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C20H22F3N3O3S2/c1-3-29-18(28)16-12-7-5-4-6-8-13(12)31-17(16)26-15(27)10-30-19-24-11(2)9-14(25-19)20(21,22)23/h9H,3-8,10H2,1-2H3,(H,26,27)

InChI Key

ZIXAFFHBSBCXKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02086241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.989

Distribution Coefficient, logD

2.965

Water Solubility, LogSw

-4.67

Polar Surface Area

61.016

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

-0.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3112-5197 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3112-5197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3112-5197?
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What is the minimum amount of 3112-5197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3112-5197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3112-5197
  • 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 3112-5197 available by request