K305-0072 Screening compound: 1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

K305-0072 Screening compound: 1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
K305-0072 Screening compound: 1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K305-0072
1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1H,2H,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

K305-0072

Molecular Formula

C27H27ClN4O4S (C27 H27 ClN4 O4 S)

Compound Name

1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

1-{[benzyl(ethyl)carbamoyl]methyl}-3-(4-chlorophenyl)-NN5-trimethyl-24-dioxo-1H2H3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

CCN(Cc1ccccc1)C(CN(c(sc(C(N(C)C)=O)c1C)c1C(N1c(cc2)ccc2Cl)=O)C1=O)=O

InChI

InChI=1S/C27H27ClN4O4S/c1-5-30(15-18-9-7-6-8-10-18)21(33)16-31-26-22(17(2)23(37-26)25(35)29(3)4)24(34)32(27(31)36)20-13-11-19(28)12-14-20/h6-14H,5,15-16H2,1-4H3

InChI Key

JPLKMTFPSYJOOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15092693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.05

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.047

Distribution Coefficient, logD

3.047

Water Solubility, LogSw

-3.72

Polar Surface Area

62.787

Acid Dissociation Constant (pKa)

21.93

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

K305-0072 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K305-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K305-0072?
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What is the minimum amount of K305-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K305-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K305-0072
  • 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 K305-0072 available by request