4112-0938 Screening compound: 1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

4112-0938 Screening compound: 1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone
4112-0938 Screening compound: 1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0938
1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

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

4112-0938

Molecular Formula

C25H22F3N3OS2 (C25 H22 F3 N3 OS2)

Compound Name

1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

IUPAC name

1-{25-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-2-({10-methyl-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)911-tetraen-12-yl}sulfanyl)ethan-1-one

SMILES

Cc1cc(C(CSc2c(c(CCC3)c3s3)c3nc(C)n2)=O)c(C)n1-c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C25H22F3N3OS2/c1-13-10-19(14(2)31(13)17-7-4-6-16(11-17)25(26,27)28)20(32)12-33-23-22-18-8-5-9-21(18)34-24(22)30-15(3)29-23/h4,6-7,10-11H,5,8-9,12H2,1-3H3

InChI Key

RBRRCAOZICRZAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02361512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.6

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

6.427

Distribution Coefficient, logD

6.427

Water Solubility, LogSw

-6.01

Polar Surface Area

35.585

Acid Dissociation Constant (pKa)

16.70

Base Dissociation Constant (pKb)

4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

4112-0938 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4112-0938 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0938?
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What is the minimum amount of 4112-0938 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0938
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0938
  • 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 4112-0938 available by request