C071-0431 Screening compound: 2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate

C071-0431 Screening compound: 2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate
C071-0431 Screening compound: 2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0431
2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate

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

C071-0431

Molecular Formula

C28H30F3N3O8S2 (C28 H30 F3 N3 O8 S2)

Compound Name

2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate

IUPAC name

2-ethyl 4-propyl 5-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-24-dicarboxylate

SMILES

CCCOC(c1c(NC(CCCS(c2nc(-c(cccc3)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C28H30F3N3O8S2/c1-5-13-42-25(36)22-16(3)23(26(37)41-6-2)43-24(22)34-21(35)12-9-14-44(38,39)27-32-18(15-20(33-27)28(29,30)31)17-10-7-8-11-19(17)40-4/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,34,35)

InChI Key

YIKKYWHKJOWBNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

657.69

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.686

Distribution Coefficient, logD

1.726

Water Solubility, LogSw

-4.66

Polar Surface Area

119.228

Acid Dissociation Constant (pKa)

4.44

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

C071-0431 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C071-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0431?
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What is the minimum amount of C071-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0431
  • 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 C071-0431 available by request