C071-0439 Screening compound: propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-3-carboxylate

C071-0439 Screening compound: propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-3-carboxylate
C071-0439 Screening compound: propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0439
propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-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

C071-0439

Molecular Formula

C26H27F3N4O7S2 (C26 H27 F3 N4 O7 S2)

Compound Name

propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-3-carboxylate

IUPAC name

propan-2-yl 5-carbamoyl-2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4-methylthiophene-3-carboxylate

SMILES

CC(C)OC(c1c(NC(CCCS(c2nc(-c(cccc3)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)sc(C(N)=O)c1C)=O

InChI

InChI=1S/C26H27F3N4O7S2/c1-13(2)40-24(36)20-14(3)21(22(30)35)41-23(20)33-19(34)10-7-11-42(37,38)25-31-16(12-18(32-25)26(27,28)29)15-8-5-6-9-17(15)39-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H2,30,35)(H,33,34)

InChI Key

XBIRQNDDCKKMOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164164

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

628.65

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.158

Distribution Coefficient, logD

-0.827

Water Solubility, LogSw

-3.74

Polar Surface Area

131.918

Acid Dissociation Constant (pKa)

3.41

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C071-0439 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C071-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0439?
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What is the minimum amount of C071-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0439
  • 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 C071-0439 available by request