5627-0014 Screening compound: 3-benzyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-isopropyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

5627-0014 Screening compound: 3-benzyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-isopropyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
5627-0014 Screening compound: 3-benzyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-isopropyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5627-0014
3-benzyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-isopropyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':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

5627-0014

Molecular Formula

C27H25BrN2O3S2 (C27 H25 BrN2 O3 S2)

Compound Name

3-benzyl-2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-isopropyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-benzyl-5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-12-(propan-2-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C)C(C1)OCc2c1c(C(N(Cc1ccccc1)C(SCC(c(cc1)ccc1Br)=O)=N1)=O)c1s2

InChI

InChI=1S/C27H25BrN2O3S2/c1-16(2)22-12-20-23(14-33-22)35-25-24(20)26(32)30(13-17-6-4-3-5-7-17)27(29-25)34-15-21(31)18-8-10-19(28)11-9-18/h3-11,16,22H,12-15H2,1-2H3/t22-/m1/s1

InChI Key

XVOHYYGUIDWRTH-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03007597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.774

Distribution Coefficient, logD

6.774

Water Solubility, LogSw

-5.77

Polar Surface Area

47.193

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

5627-0014 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5627-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0014?
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What is the minimum amount of 5627-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0014
  • 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 5627-0014 available by request