C688-0976 Screening compound: N~1~-(2,4-difluorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

C688-0976 Screening compound: N~1~-(2,4-difluorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
C688-0976 Screening compound: N~1~-(2,4-difluorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C688-0976
N~1~-(2,4-difluorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

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

C688-0976

Molecular Formula

C25H17F2N3O4S (C25 H17 F2 N3 O4 S)

Compound Name

N~1~-(2,4-difluorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-(24-difluorophenyl)-2-[5-(3-methoxyphenyl)-46-dioxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl]acetamide

SMILES

COc1cccc(N(C(c(sc2c3cccc2)c3N2CC(Nc(ccc(F)c3)c3F)=O)=O)C2=O)c1

InChI

InChI=1S/C25H17F2N3O4S/c1-34-16-6-4-5-15(12-16)30-24(32)23-22(17-7-2-3-8-20(17)35-23)29(25(30)33)13-21(31)28-19-10-9-14(26)11-18(19)27/h2-12H,13H2,1H3,(H,28,31)

InChI Key

OICJSYPYPXQXBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.582

Distribution Coefficient, logD

4.576

Water Solubility, LogSw

-4.36

Polar Surface Area

62.555

Acid Dissociation Constant (pKa)

9.25

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

C688-0976 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C688-0976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-0976?
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What is the minimum amount of C688-0976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-0976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-0976
  • 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 C688-0976 available by request