C071-0444 Screening compound: propan-2-yl 2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C071-0444 Screening compound: propan-2-yl 2-(4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C071-0444 Screening compound: propan-2-yl 2-(4-{[4-(2-methoxyphenyl)-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 C071-0444
propan-2-yl 2-(4-{[4-(2-methoxyphenyl)-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

C071-0444

Molecular Formula

C28H30F3N3O6S2 (C28 H30 F3 N3 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C)OC(c1c(NC(CCCS(c2nc(-c(cccc3)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C28H30F3N3O6S2/c1-16(2)40-26(36)24-18-10-5-7-12-21(18)41-25(24)34-23(35)13-8-14-42(37,38)27-32-19(15-22(33-27)28(29,30)31)17-9-4-6-11-20(17)39-3/h4,6,9,11,15-16H,5,7-8,10,12-14H2,1-3H3,(H,34,35)

InChI Key

NUZQEEJXYZQHQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

625.69

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.217

Distribution Coefficient, logD

2.078

Water Solubility, LogSw

-5.07

Polar Surface Area

97.780

Acid Dissociation Constant (pKa)

4.26

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C071-0444 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C071-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0444?
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What is the minimum amount of C071-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0444
  • 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 C071-0444 available by request