4469-0549 Screening compound: 3-allyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4469-0549 Screening compound: 3-allyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4469-0549 Screening compound: 3-allyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4469-0549
3-allyl-2-{[2-oxo-2-(2-thienyl)ethyl]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

4469-0549

Molecular Formula

C19H18N2O2S3 (C19 H18 N2 O2 S3)

Compound Name

3-allyl-2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

5-{[2-oxo-2-(thiophen-2-yl)ethyl]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(c2cccs2)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C19H18N2O2S3/c1-2-9-21-18(23)16-12-6-3-4-7-14(12)26-17(16)20-19(21)25-11-13(22)15-8-5-10-24-15/h2,5,8,10H,1,3-4,6-7,9,11H2

InChI Key

RWLFHYOQVKSGQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00818123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.509

Distribution Coefficient, logD

4.509

Water Solubility, LogSw

-4.56

Polar Surface Area

40.109

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

4469-0549 in Drug Discovery

Included in Screening Libraries

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

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4469-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4469-0549?
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What is the minimum amount of 4469-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4469-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4469-0549
  • 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 4469-0549 available by request