2829-1438 Screening compound: 7-(tert-butyl)-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

2829-1438 Screening compound: 7-(tert-butyl)-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
2829-1438 Screening compound: 7-(tert-butyl)-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2829-1438
7-(tert-butyl)-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

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

2829-1438

Molecular Formula

C20H22Br2N2O2S (C20 H22 Br2 N2 O2 S)

Compound Name

7-(tert-butyl)-2-(3,5-dibromo-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

IUPAC name

11-tert-butyl-5-(35-dibromo-2-hydroxyphenyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(NC(c1cc(Br)cc(Br)c1O)N1)=O)c1s2

InChI

InChI=1S/C20H22Br2N2O2S/c1-20(2,3)9-4-5-11-14(6-9)27-19-15(11)18(26)23-17(24-19)12-7-10(21)8-13(22)16(12)25/h7-9,17,24-25H,4-6H2,1-3H3,(H,23,26)

InChI Key

UPYGXEQPDWITFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01039382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.28

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.977

Distribution Coefficient, logD

5.967

Water Solubility, LogSw

-5.40

Polar Surface Area

51.679

Acid Dissociation Constant (pKa)

9.03

Base Dissociation Constant (pKb)

-4.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

2829-1438 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 2829-1438 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2829-1438?
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What is the minimum amount of 2829-1438 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2829-1438
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2829-1438
  • 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 2829-1438 available by request