3993-2591 Screening compound: diethyl 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)isophthalate

3993-2591 Screening compound: diethyl 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)isophthalate
3993-2591 Screening compound: diethyl 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-2591
diethyl 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)isophthalate

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

3993-2591

Molecular Formula

C22H22N2O5S (C22 H22 N2 O5 S)

Compound Name

diethyl 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)isophthalate

IUPAC name

13-diethyl 5-{8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yloxy}benzene-13-dicarboxylate

SMILES

CCOC(c1cc(Oc2c(c(CCCC3)c3s3)c3ncn2)cc(C(OCC)=O)c1)=O

InChI

InChI=1S/C22H22N2O5S/c1-3-27-21(25)13-9-14(22(26)28-4-2)11-15(10-13)29-19-18-16-7-5-6-8-17(16)30-20(18)24-12-23-19/h9-12H,3-8H2,1-2H3

InChI Key

MQGOYUQQJIMZEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.629

Distribution Coefficient, logD

5.629

Water Solubility, LogSw

-5.58

Polar Surface Area

70.086

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

3993-2591 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

C-Met Library (15277 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 3993-2591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3993-2591?
Check Price and Availability of 3993-2591, 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 3993-2591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-2591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-2591
  • 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 3993-2591 available by request