4159-0114 Screening compound: 3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4159-0114 Screening compound: 3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4159-0114 Screening compound: 3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4159-0114
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-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

4159-0114

Molecular Formula

C22H24N2O2S2 (C22 H24 N2 O2 S2)

Compound Name

3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

4-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCCCN1C(SCC(c2ccccc2)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C22H24N2O2S2/c1-2-3-13-24-21(26)19-16-11-7-8-12-18(16)28-20(19)23-22(24)27-14-17(25)15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-14H2,1H3

InChI Key

TWCBFEGAWJJNSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02631090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.180

Distribution Coefficient, logD

5.180

Water Solubility, LogSw

-5.00

Polar Surface Area

39.091

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

4159-0114 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4159-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4159-0114?
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What is the minimum amount of 4159-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4159-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4159-0114
  • 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 4159-0114 available by request