C258-0557 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N~1~,N~1~-diethylacetamide

C258-0557 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N~1~,N~1~-diethylacetamide
C258-0557 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N~1~,N~1~-diethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0557
2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N~1~,N~1~-diethylacetamide

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

C258-0557

Molecular Formula

C23H26ClN3O3S (C23 H26 ClN3 O3 S)

Compound Name

2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N~1~,N~1~-diethylacetamide

IUPAC name

2-[4-(4-chlorophenyl)-35-dioxo-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)-dien-6-yl]-NN-diethylacetamide

SMILES

CCN(CC)C(CN(c(sc1c2CCCCC1)c2C(N1c(cc2)ccc2Cl)=O)C1=O)=O

InChI

InChI=1S/C23H26ClN3O3S/c1-3-25(4-2)19(28)14-26-22-20(17-8-6-5-7-9-18(17)31-22)21(29)27(23(26)30)16-12-10-15(24)11-13-16/h10-13H,3-9,14H2,1-2H3

InChI Key

NGMNUMJREMUOIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.362

Distribution Coefficient, logD

4.362

Water Solubility, LogSw

-4.89

Polar Surface Area

47.035

Acid Dissociation Constant (pKa)

22.51

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

C258-0557 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C258-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0557?
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What is the minimum amount of C258-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0557
  • 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 C258-0557 available by request