K804-0042 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

K804-0042 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
K804-0042 Screening compound: 3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K804-0042
3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

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

K804-0042

Molecular Formula

C23H18BrN3O4S (C23 H18 BrN3 O4 S)

Compound Name

3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

3-[2-(4-bromophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

Cc1c(C(Nc(cccc2)c2OC)=O)sc(N=CN2CC(c(cc3)ccc3Br)=O)c1C2=O

InChI

InChI=1S/C23H18BrN3O4S/c1-13-19-22(32-20(13)21(29)26-16-5-3-4-6-18(16)31-2)25-12-27(23(19)30)11-17(28)14-7-9-15(24)10-8-14/h3-10,12H,11H2,1-2H3,(H,26,29)

InChI Key

MVRBOGGIIKWCFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.888

Distribution Coefficient, logD

3.864

Water Solubility, LogSw

-4.46

Polar Surface Area

69.512

Acid Dissociation Constant (pKa)

8.66

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

K804-0042 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 K804-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K804-0042?
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What is the minimum amount of K804-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K804-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K804-0042
  • 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 K804-0042 available by request