C172-0521 Screening compound: 4-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide

C172-0521 Screening compound: 4-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide
C172-0521 Screening compound: 4-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C172-0521
4-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide

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

C172-0521

Molecular Formula

C18H27N3O3S (C18 H27 N3 O3 S)

Compound Name

4-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide

IUPAC name

4-{24-dioxo-1H2H3H4H-thieno[32-d]pyrimidin-3-yl}-N-(2-ethylhexyl)butanamide

SMILES

CCCCC(CC)CNC(CCCN(C(c(scc1)c1N1)=O)C1=O)=O

InChI

InChI=1S/C18H27N3O3S/c1-3-5-7-13(4-2)12-19-15(22)8-6-10-21-17(23)16-14(9-11-25-16)20-18(21)24/h9,11,13H,3-8,10,12H2,1-2H3,(H,19,22)(H,20,24)/t13-/m0/s1

InChI Key

QEMQMEWLXMZGGM-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD08540603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.238

Distribution Coefficient, logD

3.237

Water Solubility, LogSw

-3.40

Polar Surface Area

66.220

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

1.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.10

C172-0521 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 C172-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C172-0521?
Check Price and Availability of C172-0521, 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 C172-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C172-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C172-0521
  • 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 C172-0521 available by request