C258-0694 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]-N~1~-(2,5-dimethoxyphenyl)acetamide

C258-0694 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]-N~1~-(2,5-dimethoxyphenyl)acetamide
C258-0694 Screening compound: 2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]-N~1~-(2,5-dimethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0694
2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]-N~1~-(2,5-dimethoxyphenyl)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

C258-0694

Molecular Formula

C26H24ClN3O5S (C26 H24 ClN3 O5 S)

Compound Name

2-[3-(4-chlorophenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]-N~1~-(2,5-dimethoxyphenyl)acetamide

IUPAC name

2-[4-(4-chlorophenyl)-35-dioxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-6-yl]-N-(25-dimethoxyphenyl)acetamide

SMILES

COc(cc1)cc(NC(CN(c(sc2c3CCCC2)c3C(N2c(cc3)ccc3Cl)=O)C2=O)=O)c1OC

InChI

InChI=1S/C26H24ClN3O5S/c1-34-17-11-12-20(35-2)19(13-17)28-22(31)14-29-25-23(18-5-3-4-6-21(18)36-25)24(32)30(26(29)33)16-9-7-15(27)8-10-16/h7-13H,3-6,14H2,1-2H3,(H,28,31)

InChI Key

OBARKWBLOSAZLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14736963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.741

Distribution Coefficient, logD

4.740

Water Solubility, LogSw

-5.11

Polar Surface Area

68.653

Acid Dissociation Constant (pKa)

10.59

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

C258-0694 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C258-0694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0694?
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What is the minimum amount of C258-0694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0694
  • 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 C258-0694 available by request