C071-0557 Screening compound: ethyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

C071-0557 Screening compound: ethyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
C071-0557 Screening compound: ethyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0557
ethyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-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

C071-0557

Molecular Formula

C27H28F3N3O7S2 (C27 H28 F3 N3 O7 S2)

Compound Name

ethyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-(4-{[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CCCS(c2nc(-c(cc3)cc(OC)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)sc2c1CCC2)=O

InChI

InChI=1S/C27H28F3N3O7S2/c1-4-40-25(35)23-16-7-5-8-20(16)41-24(23)33-22(34)9-6-12-42(36,37)26-31-17(14-21(32-26)27(28,29)30)15-10-11-18(38-2)19(13-15)39-3/h10-11,13-14H,4-9,12H2,1-3H3,(H,33,34)

InChI Key

JYZHXDUCRSOTOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

627.66

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.261

Distribution Coefficient, logD

1.102

Water Solubility, LogSw

-4.51

Polar Surface Area

106.097

Acid Dissociation Constant (pKa)

4.24

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

C071-0557 in Drug Discovery

Included in Screening Libraries

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

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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C071-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0557?
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What is the minimum amount of C071-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0557
  • 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 C071-0557 available by request