C071-0558 Screening compound: methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

C071-0558 Screening compound: methyl 2-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
C071-0558 Screening compound: methyl 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 C071-0558
methyl 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

C071-0558

Molecular Formula

C26H26F3N3O7S2 (C26 H26 F3 N3 O7 S2)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C26H26F3N3O7S2/c1-37-17-10-9-14(12-18(17)38-2)16-13-20(26(27,28)29)31-25(30-16)41(35,36)11-5-8-21(33)32-23-22(24(34)39-3)15-6-4-7-19(15)40-23/h9-10,12-13H,4-8,11H2,1-3H3,(H,32,33)

InChI Key

VLDDZUDVXUNJTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

613.64

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.879

Distribution Coefficient, logD

0.720

Water Solubility, LogSw

-4.40

Polar Surface Area

106.517

Acid Dissociation Constant (pKa)

4.24

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

C071-0558 in Drug Discovery

Included in Screening Libraries

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:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C071-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0558?
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What is the minimum amount of C071-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0558
  • 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 C071-0558 available by request