4333-3482 Screening compound: 2-(benzylsulfanyl)-3-(2-methylallyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

4333-3482 Screening compound: 2-(benzylsulfanyl)-3-(2-methylallyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
4333-3482 Screening compound: 2-(benzylsulfanyl)-3-(2-methylallyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4333-3482
2-(benzylsulfanyl)-3-(2-methylallyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-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

4333-3482

Molecular Formula

C22H24N2OS2 (C22 H24 N2 OS2)

Compound Name

2-(benzylsulfanyl)-3-(2-methylallyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

5-(benzylsulfanyl)-4-(2-methylprop-2-en-1-yl)-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)5-trien-3-one

SMILES

CC(CN1C(SCc2ccccc2)=Nc(sc2c3CCCCC2)c3C1=O)=C

InChI

InChI=1S/C22H24N2OS2/c1-15(2)13-24-21(25)19-17-11-7-4-8-12-18(17)27-20(19)23-22(24)26-14-16-9-5-3-6-10-16/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3

InChI Key

JBPTZFNIGGDFSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02631040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.58

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

5.805

Distribution Coefficient, logD

5.805

Water Solubility, LogSw

-5.38

Polar Surface Area

26.196

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

4333-3482 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4333-3482 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4333-3482 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4333-3482
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4333-3482
  • 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 4333-3482 available by request