4408-0022 Screening compound: 3-allyl-2-[(4-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4408-0022 Screening compound: 3-allyl-2-[(4-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4408-0022 Screening compound: 3-allyl-2-[(4-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4408-0022
3-allyl-2-[(4-chlorobenzyl)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

4408-0022

Molecular Formula

C20H19ClN2OS2 (C20 H19 ClN2 OS2)

Compound Name

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

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

C=CCN1C(SCc(cc2)ccc2Cl)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C20H19ClN2OS2/c1-2-11-23-19(24)17-15-5-3-4-6-16(15)26-18(17)22-20(23)25-12-13-7-9-14(21)10-8-13/h2,7-10H,1,3-6,11-12H2

InChI Key

ZZBLITXNMWDFKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03083873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.97

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.299

Distribution Coefficient, logD

5.299

Water Solubility, LogSw

-6.25

Polar Surface Area

25.844

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-2.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

4408-0022 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4408-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4408-0022?
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What is the minimum amount of 4408-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4408-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4408-0022
  • 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 4408-0022 available by request