C071-0569 Screening compound: methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C071-0569 Screening compound: methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C071-0569 Screening compound: methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0569
methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-6-(2-methylbutan-2-yl)-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

C071-0569

Molecular Formula

C32H38F3N3O7S2 (C32 H38 F3 N3 O7 S2)

Compound Name

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

IUPAC name

methyl 2-(4-{[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-6-(2-methylbutan-2-yl)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(C)(C)C(CC1)Cc2c1c(C(OC)=O)c(NC(CCCS(c1nc(-c(cc3)cc(OC)c3OC)cc(C(F)(F)F)n1)(=O)=O)=O)s2

InChI

InChI=1S/C32H38F3N3O7S2/c1-7-31(2,3)19-11-12-20-24(16-19)46-28(27(20)29(40)45-6)38-26(39)9-8-14-47(41,42)30-36-21(17-25(37-30)32(33,34)35)18-10-13-22(43-4)23(15-18)44-5/h10,13,15,17,19H,7-9,11-12,14,16H2,1-6H3,(H,38,39)/t19-/m1/s1

InChI Key

NEADJQLIQRZYBS-LJQANCHMSA-N

MDL Number (MFCD)

MFCD06164227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

697.8

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.755

Distribution Coefficient, logD

2.617

Water Solubility, LogSw

-5.54

Polar Surface Area

106.151

Acid Dissociation Constant (pKa)

4.26

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

C071-0569 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with C071-0569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0569?
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What is the minimum amount of C071-0569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0569
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0569
  • 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 C071-0569 available by request