3683-0057 Screening compound: methyl 2-{[7-(tert-butyl)-3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

3683-0057 Screening compound: methyl 2-{[7-(tert-butyl)-3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
3683-0057 Screening compound: methyl 2-{[7-(tert-butyl)-3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3683-0057
methyl 2-{[7-(tert-butyl)-3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

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

3683-0057

Molecular Formula

C24H28N2O3S2 (C24 H28 N2 O3 S2)

Compound Name

methyl 2-{[7-(tert-butyl)-3-(4-methylphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

IUPAC name

methyl 2-{[11-tert-butyl-4-(4-methylphenyl)-3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl]sulfanyl}acetate

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(N(c1ccc(C)cc1)C(SCC(OC)=O)=N1)=O)c1s2

InChI

InChI=1S/C24H28N2O3S2/c1-14-6-9-16(10-7-14)26-22(28)20-17-11-8-15(24(2,3)4)12-18(17)31-21(20)25-23(26)30-13-19(27)29-5/h6-7,9-10,15H,8,11-13H2,1-5H3/t15-/m1/s1

InChI Key

GRJUZZQNDHZGKZ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01875684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.623

Distribution Coefficient, logD

5.623

Water Solubility, LogSw

-5.45

Polar Surface Area

45.833

Acid Dissociation Constant (pKa)

25.60

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

3683-0057 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3683-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3683-0057?
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What is the minimum amount of 3683-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3683-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3683-0057
  • 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 3683-0057 available by request