4159-0071 Screening compound: 7-(tert-butyl)-2-(butylsulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4159-0071 Screening compound: 7-(tert-butyl)-2-(butylsulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4159-0071 Screening compound: 7-(tert-butyl)-2-(butylsulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4159-0071
7-(tert-butyl)-2-(butylsulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-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

4159-0071

Molecular Formula

C25H32N2O2S2 (C25 H32 N2 O2 S2)

Compound Name

7-(tert-butyl)-2-(butylsulfanyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

11-tert-butyl-5-(butylsulfanyl)-4-(4-methoxyphenyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCCCSC(N1c(cc2)ccc2OC)=Nc(sc(C2)c3CCC2C(C)(C)C)c3C1=O

InChI

InChI=1S/C25H32N2O2S2/c1-6-7-14-30-24-26-22-21(19-13-8-16(25(2,3)4)15-20(19)31-22)23(28)27(24)17-9-11-18(29-5)12-10-17/h9-12,16H,6-8,13-15H2,1-5H3/t16-/m1/s1

InChI Key

HHTBIBGURABLIM-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02631097

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.205

Distribution Coefficient, logD

7.205

Water Solubility, LogSw

-5.71

Polar Surface Area

32.798

Acid Dissociation Constant (pKa)

25.60

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

4159-0071 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 4159-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4159-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4159-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4159-0071
  • 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 4159-0071 available by request