4469-0543 Screening compound: 3-allyl-2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4469-0543 Screening compound: 3-allyl-2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4469-0543 Screening compound: 3-allyl-2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4469-0543
3-allyl-2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]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

4469-0543

Molecular Formula

C23H24N2O4S2 (C23 H24 N2 O4 S2)

Compound Name

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

IUPAC name

5-{[2-(34-dimethoxyphenyl)-2-oxoethyl]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

COc(ccc(C(CSC(N1CC=C)=Nc(sc2c3CCCC2)c3C1=O)=O)c1)c1OC

InChI

InChI=1S/C23H24N2O4S2/c1-4-11-25-22(27)20-15-7-5-6-8-19(15)31-21(20)24-23(25)30-13-16(26)14-9-10-17(28-2)18(12-14)29-3/h4,9-10,12H,1,5-8,11,13H2,2-3H3

InChI Key

QQBDUJZJDXEIKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00818129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.366

Distribution Coefficient, logD

4.366

Water Solubility, LogSw

-4.62

Polar Surface Area

54.352

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

References: we are preparing a list of scientific research reports with 4469-0543 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4469-0543
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  • 2–4 weeks for large selections
Delivery formats for 4469-0543
  • 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 4469-0543 available by request