4469-0548 Screening compound: 3-allyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

4469-0548 Screening compound: 3-allyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
4469-0548 Screening compound: 3-allyl-2-{[2-(4-bromophenyl)-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 4469-0548
3-allyl-2-{[2-(4-bromophenyl)-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

4469-0548

Molecular Formula

C21H19BrN2O2S2 (C21 H19 BrN2 O2 S2)

Compound Name

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

IUPAC name

5-{[2-(4-bromophenyl)-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

C=CCN1C(SCC(c(cc2)ccc2Br)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C21H19BrN2O2S2/c1-2-11-24-20(26)18-15-5-3-4-6-17(15)28-19(18)23-21(24)27-12-16(25)13-7-9-14(22)10-8-13/h2,7-10H,1,3-6,11-12H2

InChI Key

PWDOFDBWVYGEQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01044504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.43

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

5.341

Distribution Coefficient, logD

5.341

Water Solubility, LogSw

-5.66

Polar Surface Area

39.091

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 4469-0548 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 4469-0548
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4469-0548
  • 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 4469-0548 available by request