C071-0686 Screening compound: methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C071-0686 Screening compound: methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C071-0686 Screening compound: methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0686
methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-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

C071-0686

Molecular Formula

C28H32F3N3O5S3 (C28 H32 F3 N3 O5 S3)

Compound Name

methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 6-(2-methylbutan-2-yl)-2-(4-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(C)(C)C(CC1)Cc2c1c(C(OC)=O)c(NC(CCCS(c1nc(-c3cccs3)cc(C(F)(F)F)n1)(=O)=O)=O)s2

InChI

InChI=1S/C28H32F3N3O5S3/c1-5-27(2,3)16-10-11-17-20(14-16)41-24(23(17)25(36)39-4)34-22(35)9-7-13-42(37,38)26-32-18(19-8-6-12-40-19)15-21(33-26)28(29,30)31/h6,8,12,15-16H,5,7,9-11,13-14H2,1-4H3,(H,34,35)/t16-/m1/s1

InChI Key

OCDNGBZNVRQAMA-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD06164252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

643.77

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.899

Distribution Coefficient, logD

2.760

Water Solubility, LogSw

-5.43

Polar Surface Area

91.909

Acid Dissociation Constant (pKa)

4.26

Base Dissociation Constant (pKb)

-5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C071-0686 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C071-0686 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C071-0686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0686
  • 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 C071-0686 available by request