C688-1312 Screening compound: 2-[3-(3-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-methylbenzyl)acetamide

C688-1312 Screening compound: 2-[3-(3-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-methylbenzyl)acetamide
C688-1312 Screening compound: 2-[3-(3-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-methylbenzyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C688-1312
2-[3-(3-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-(4-methylbenzyl)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

C688-1312

Molecular Formula

C26H20ClN3O3S (C26 H20 ClN3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(CNC(CN(c2c(C(N3c4cccc(Cl)c4)=O)sc4c2cccc4)C3=O)=O)cc1

InChI

InChI=1S/C26H20ClN3O3S/c1-16-9-11-17(12-10-16)14-28-22(31)15-29-23-20-7-2-3-8-21(20)34-24(23)25(32)30(26(29)33)19-6-4-5-18(27)13-19/h2-13H,14-15H2,1H3,(H,28,31)

InChI Key

HAZSWMMJLYUMNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.98

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.143

Distribution Coefficient, logD

5.143

Water Solubility, LogSw

-5.49

Polar Surface Area

57.031

Acid Dissociation Constant (pKa)

13.42

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

C688-1312 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 C688-1312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1312?
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What is the minimum amount of C688-1312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1312
  • 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 C688-1312 available by request