C688-1337 Screening compound: N~1~-benzyl-2-[3-(4-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

C688-1337 Screening compound: N~1~-benzyl-2-[3-(4-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
C688-1337 Screening compound: N~1~-benzyl-2-[3-(4-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 C688-1337
N~1~-benzyl-2-[3-(4-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

C688-1337

Molecular Formula

C26H21N3O4S (C26 H21 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1N(C(c(sc1c2cccc1)c2N1CC(NCc2ccccc2)=O)=O)C1=O

InChI

InChI=1S/C26H21N3O4S/c1-33-19-13-11-18(12-14-19)29-25(31)24-23(20-9-5-6-10-21(20)34-24)28(26(29)32)16-22(30)27-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,27,30)

InChI Key

VPDYMCIASRXZLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.062

Distribution Coefficient, logD

4.062

Water Solubility, LogSw

-4.22

Polar Surface Area

64.575

Acid Dissociation Constant (pKa)

13.42

Base Dissociation Constant (pKb)

-1.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

C688-1337 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C688-1337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1337?
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What is the minimum amount of C688-1337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1337
  • 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 C688-1337 available by request