4112-0721 Screening compound: diethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate

4112-0721 Screening compound: diethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate
4112-0721 Screening compound: diethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0721
diethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate

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

4112-0721

Molecular Formula

C22H23N3O5S3 (C22 H23 N3 O5 S3)

Compound Name

diethyl 5-{[2-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-methyl-2,4-thiophenedicarboxylate

IUPAC name

24-diethyl 3-methyl-5-(2-{7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)911-tetraen-12-ylsulfanyl}acetamido)thiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(CSc2ncnc3c2c(CCC2)c2s3)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C22H23N3O5S3/c1-4-29-21(27)15-11(3)17(22(28)30-5-2)33-20(15)25-14(26)9-31-18-16-12-7-6-8-13(12)32-19(16)24-10-23-18/h10H,4-9H2,1-3H3,(H,25,26)

InChI Key

INIHHQRZBLOOPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02361388

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.64

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.578

Distribution Coefficient, logD

2.678

Water Solubility, LogSw

-4.65

Polar Surface Area

85.751

Acid Dissociation Constant (pKa)

5.51

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

4112-0721 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4112-0721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0721?
Check Price and Availability of 4112-0721, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4112-0721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0721
  • 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 4112-0721 available by request