3473-0088 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-cyclohexyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

3473-0088 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-cyclohexyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
3473-0088 Screening compound: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-cyclohexyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3473-0088
2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-cyclohexyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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

3473-0088

Molecular Formula

C24H26BrN3O2S2 (C24 H26 BrN3 O2 S2)

Compound Name

2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-3-cyclohexyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-cyclohexyl-11-methyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CN(CC1)Cc2c1c(C(N(C1CCCCC1)C(SCC(c(cc1)ccc1Br)=O)=N1)=O)c1s2

InChI

InChI=1S/C24H26BrN3O2S2/c1-27-12-11-18-20(13-27)32-22-21(18)23(30)28(17-5-3-2-4-6-17)24(26-22)31-14-19(29)15-7-9-16(25)10-8-15/h7-10,17H,2-6,11-14H2,1H3

InChI Key

WYTSEPASRJJGFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01560510

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.141

Distribution Coefficient, logD

5.131

Water Solubility, LogSw

-5.00

Polar Surface Area

41.472

Acid Dissociation Constant (pKa)

24.82

Base Dissociation Constant (pKb)

5.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

3473-0088 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 3473-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3473-0088?
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What is the minimum amount of 3473-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3473-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3473-0088
  • 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 3473-0088 available by request