C688-1245 Screening compound: 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclohexylacetamide

C688-1245 Screening compound: 2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclohexylacetamide
C688-1245 Screening compound: 2-[3-(5-chloro-2-methylphenyl)-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 C688-1245
2-[3-(5-chloro-2-methylphenyl)-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

C688-1245

Molecular Formula

C25H24ClN3O3S (C25 H24 ClN3 O3 S)

Compound Name

2-[3-(5-chloro-2-methylphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N~1~-cyclohexylacetamide

IUPAC name

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

SMILES

Cc(ccc(Cl)c1)c1N(C(c(sc1c2cccc1)c2N1CC(NC2CCCCC2)=O)=O)C1=O

InChI

InChI=1S/C25H24ClN3O3S/c1-15-11-12-16(26)13-19(15)29-24(31)23-22(18-9-5-6-10-20(18)33-23)28(25(29)32)14-21(30)27-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,27,30)

InChI Key

GVRYONPYOTYJJP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482

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

5.579

Distribution Coefficient, logD

5.579

Water Solubility, LogSw

-5.84

Polar Surface Area

56.455

Acid Dissociation Constant (pKa)

15.90

Base Dissociation Constant (pKb)

5.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

C688-1245 in Drug Discovery

Included in Screening Libraries

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)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C688-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1245?
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What is the minimum amount of C688-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1245
  • 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 C688-1245 available by request