C688-1225 Screening compound: 2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclopentylacetamide

C688-1225 Screening compound: 2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclopentylacetamide
C688-1225 Screening compound: 2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclopentylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C688-1225
2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclopentylacetamide

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

C688-1225

Molecular Formula

C23H19ClFN3O3S (C23 H19 ClFN3 O3 S)

Compound Name

2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclopentylacetamide

IUPAC name

2-[5-(3-chloro-4-fluorophenyl)-46-dioxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl]-N-cyclopentylacetamide

SMILES

O=C(CN(c1c(C(N2c(cc3)cc(Cl)c3F)=O)sc3c1cccc3)C2=O)NC1CCCC1

InChI

InChI=1S/C23H19ClFN3O3S/c24-16-11-14(9-10-17(16)25)28-22(30)21-20(15-7-3-4-8-18(15)32-21)27(23(28)31)12-19(29)26-13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,26,29)

InChI Key

YAOGHNOUSJURKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.441

Distribution Coefficient, logD

4.441

Water Solubility, LogSw

-4.57

Polar Surface Area

57.122

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C688-1225 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C688-1225 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1225?
Check Price and Availability of C688-1225, 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 C688-1225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1225
  • 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 C688-1225 available by request