C071-0309 Screening compound: ethyl 2-(3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-4,5-dimethylthiophene-3-carboxylate

C071-0309 Screening compound: ethyl 2-(3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-4,5-dimethylthiophene-3-carboxylate
C071-0309 Screening compound: ethyl 2-(3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-4,5-dimethylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0309
ethyl 2-(3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-4,5-dimethylthiophene-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

C071-0309

Molecular Formula

C24H22F3N3O7S2 (C24 H22 F3 N3 O7 S2)

Compound Name

ethyl 2-(3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-4,5-dimethylthiophene-3-carboxylate

IUPAC name

ethyl 2-(3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamido)-45-dimethylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CCS(c2nc(-c(cc3)cc4c3OCO4)cc(C(F)(F)F)n2)(=O)=O)=O)sc(C)c1C)=O

InChI

InChI=1S/C24H22F3N3O7S2/c1-4-35-22(32)20-12(2)13(3)38-21(20)30-19(31)7-8-39(33,34)23-28-15(10-18(29-23)24(25,26)27)14-5-6-16-17(9-14)37-11-36-16/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,30,31)

InChI Key

AOOFMIMGFMRZNF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164119

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

585.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.534

Distribution Coefficient, logD

2.364

Water Solubility, LogSw

-4.48

Polar Surface Area

107.665

Acid Dissociation Constant (pKa)

5.23

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C071-0309 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C071-0309 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0309?
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What is the minimum amount of C071-0309 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0309
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0309
  • 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 C071-0309 available by request