C688-1221 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~-cyclohexylacetamide

C688-1221 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~-cyclohexylacetamide
C688-1221 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~-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C688-1221
2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclohexylacetamide

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

C688-1221

Molecular Formula

C24H21ClFN3O3S (C24 H21 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~-cyclohexylacetamide

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-cyclohexylacetamide

SMILES

O=C(CN(c1c(C(N2c(cc3)cc(Cl)c3F)=O)sc3c1cccc3)C2=O)NC1CCCCC1

InChI

InChI=1S/C24H21ClFN3O3S/c25-17-12-15(10-11-18(17)26)29-23(31)22-21(16-8-4-5-9-19(16)33-22)28(24(29)32)13-20(30)27-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H,27,30)

InChI Key

FUSGDKUIFBQAFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.97

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

4.896

Distribution Coefficient, logD

4.896

Water Solubility, LogSw

-5.03

Polar Surface Area

56.756

Acid Dissociation Constant (pKa)

15.90

Base Dissociation Constant (pKb)

5.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C688-1221 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

References: we are preparing a list of scientific research reports with C688-1221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1221?
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What is the minimum amount of C688-1221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1221
  • 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 C688-1221 available by request