4789-3957 Screening compound: ethyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

4789-3957 Screening compound: ethyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
4789-3957 Screening compound: ethyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4789-3957
ethyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

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

4789-3957

Molecular Formula

C16H20N2O2S2 (C16 H20 N2 O2 S2)

Compound Name

ethyl 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

IUPAC name

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

SMILES

CCC(C(OCC)=O)Sc1c(c(CCCC2)c2s2)c2ncn1

InChI

InChI=1S/C16H20N2O2S2/c1-3-11(16(19)20-4-2)21-14-13-10-7-5-6-8-12(10)22-15(13)18-9-17-14/h9,11H,3-8H2,1-2H3/t11-/m0/s1

InChI Key

HMFWSHCUHWSKIL-NSHDSACASA-N

MDL Number (MFCD)

MFCD02732539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.731

Distribution Coefficient, logD

4.731

Water Solubility, LogSw

-4.59

Polar Surface Area

41.959

Acid Dissociation Constant (pKa)

16.91

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.30

4789-3957 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4789-3957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4789-3957?
Check Price and Availability of 4789-3957, 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 4789-3957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4789-3957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4789-3957
  • 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 4789-3957 available by request