4333-3631 Screening compound: 2-[(4-bromobenzyl)sulfanyl]-7-(tert-butyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

4333-3631 Screening compound: 2-[(4-bromobenzyl)sulfanyl]-7-(tert-butyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
4333-3631 Screening compound: 2-[(4-bromobenzyl)sulfanyl]-7-(tert-butyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4333-3631
2-[(4-bromobenzyl)sulfanyl]-7-(tert-butyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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

4333-3631

Molecular Formula

C21H24BrN3S2 (C21 H24 BrN3 S2)

Compound Name

2-[(4-bromobenzyl)sulfanyl]-7-(tert-butyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

IUPAC name

5-{[(4-bromophenyl)methyl]sulfanyl}-11-tert-butyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-amine

SMILES

CC(C)(C)C(CC1)Cc(sc2n3)c1c2c(N)nc3SCc(cc1)ccc1Br

InChI

InChI=1S/C21H24BrN3S2/c1-21(2,3)13-6-9-15-16(10-13)27-19-17(15)18(23)24-20(25-19)26-11-12-4-7-14(22)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H2,23,24,25)/t13-/m1/s1

InChI Key

ONNTWRCGNQPMGD-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD02631130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.956

Distribution Coefficient, logD

6.956

Water Solubility, LogSw

-6.17

Polar Surface Area

38.982

Acid Dissociation Constant (pKa)

17.65

Base Dissociation Constant (pKb)

3.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

4333-3631 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

MCL1 Targeted Library (12200 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4333-3631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4333-3631?
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What is the minimum amount of 4333-3631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4333-3631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4333-3631
  • 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 4333-3631 available by request