4112-4145 Screening compound: ethyl 4,5-dimethyl-2-{[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate

4112-4145 Screening compound: ethyl 4,5-dimethyl-2-{[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
4112-4145 Screening compound: ethyl 4,5-dimethyl-2-{[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-4145
ethyl 4,5-dimethyl-2-{[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate

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

4112-4145

Molecular Formula

C21H23N3O3S3 (C21 H23 N3 O3 S3)

Compound Name

ethyl 4,5-dimethyl-2-{[2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate

IUPAC name

ethyl 45-dimethyl-2-(2-{8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-ylsulfanyl}acetamido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2c(c(CCCC3)c3s3)c3ncn2)=O)sc(C)c1C)=O

InChI

InChI=1S/C21H23N3O3S3/c1-4-27-21(26)16-11(2)12(3)29-20(16)24-15(25)9-28-18-17-13-7-5-6-8-14(13)30-19(17)23-10-22-18/h10H,4-9H2,1-3H3,(H,24,25)

InChI Key

PUJIHMOUOJDKQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.062

Distribution Coefficient, logD

2.945

Water Solubility, LogSw

-4.85

Polar Surface Area

64.631

Acid Dissociation Constant (pKa)

5.29

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

4112-4145 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4112-4145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-4145?
Check Price and Availability of 4112-4145, 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 4112-4145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-4145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-4145
  • 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 4112-4145 available by request