D053-0413 Screening compound: ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate

D053-0413 Screening compound: ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate
D053-0413 Screening compound: ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D053-0413
ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate

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

D053-0413

Molecular Formula

C21H20ClN3O5S2 (C21 H20 ClN3 O5 S2)

Compound Name

ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate

IUPAC name

ethyl 2-[5-chloro-2-(propane-1-sulfonyl)pyrimidine-4-amido]-4-phenylthiophene-3-carboxylate

SMILES

CCCS(c(nc1)nc(C(Nc2c(C(OCC)=O)c(-c3ccccc3)cs2)=O)c1Cl)(=O)=O

InChI

InChI=1S/C21H20ClN3O5S2/c1-3-10-32(28,29)21-23-11-15(22)17(24-21)18(26)25-19-16(20(27)30-4-2)14(12-31-19)13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,25,26)

InChI Key

VUXWMBFTEBNBAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06648590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.99

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.316

Distribution Coefficient, logD

1.979

Water Solubility, LogSw

-4.79

Polar Surface Area

92.055

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

-9.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D053-0413 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Human Kinases Annotated Library (2415 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D053-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D053-0413?
Check Price and Availability of D053-0413, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D053-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D053-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D053-0413
  • 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 D053-0413 available by request