3993-2307 Screening compound: 1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

3993-2307 Screening compound: 1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
3993-2307 Screening compound: 1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-2307
1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

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

3993-2307

Molecular Formula

C23H19ClF3N3OS2 (C23 H19 ClF3 N3 OS2)

Compound Name

1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

IUPAC name

1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-25-dimethyl-1H-pyrrol-3-yl}-2-({56-dimethylthieno[23-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

SMILES

Cc1cc(C(CSc2ncnc3c2c(C)c(C)s3)=O)c(C)n1-c(cc1)cc(C(F)(F)F)c1Cl

InChI

InChI=1S/C23H19ClF3N3OS2/c1-11-7-16(13(3)30(11)15-5-6-18(24)17(8-15)23(25,26)27)19(31)9-32-21-20-12(2)14(4)33-22(20)29-10-28-21/h5-8,10H,9H2,1-4H3

InChI Key

ZYLGJNVIVLVGRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.564

Distribution Coefficient, logD

6.564

Water Solubility, LogSw

-6.35

Polar Surface Area

36.925

Acid Dissociation Constant (pKa)

16.70

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

3993-2307 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3993-2307 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3993-2307 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-2307
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-2307
  • 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 3993-2307 available by request