3455-0401 Screening compound: 8-allyl-9-(butylsulfanyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one

3455-0401 Screening compound: 8-allyl-9-(butylsulfanyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one
3455-0401 Screening compound: 8-allyl-9-(butylsulfanyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3455-0401
8-allyl-9-(butylsulfanyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-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

3455-0401

Molecular Formula

C21H22N2OS2 (C21 H22 N2 OS2)

Compound Name

8-allyl-9-(butylsulfanyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one

IUPAC name

14-(butylsulfanyl)-13-(prop-2-en-1-yl)-17-thia-1315-diazatetracyclo[8.7.0.0^{27}.0^{1116}]heptadeca-1(10)2(7)3511(16)14-hexaen-12-one

SMILES

CCCCSC(N1CC=C)=Nc(sc-2c3CCc4c2cccc4)c3C1=O

InChI

InChI=1S/C21H22N2OS2/c1-3-5-13-25-21-22-19-17(20(24)23(21)12-4-2)16-11-10-14-8-6-7-9-15(14)18(16)26-19/h4,6-9H,2-3,5,10-13H2,1H3

InChI Key

RKGUGNMCAXZPQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01992603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.019

Distribution Coefficient, logD

6.019

Water Solubility, LogSw

-5.47

Polar Surface Area

25.844

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

-0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

3455-0401 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3455-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3455-0401?
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What is the minimum amount of 3455-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3455-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3455-0401
  • 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 3455-0401 available by request