8010-0126 Screening compound: methyl 2-({1-(ethoxycarbonyl)-2,2,2-trifluoro-1-[(phenylsulfonyl)amino]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8010-0126 Screening compound: methyl 2-({1-(ethoxycarbonyl)-2,2,2-trifluoro-1-[(phenylsulfonyl)amino]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8010-0126 Screening compound: methyl 2-({1-(ethoxycarbonyl)-2,2,2-trifluoro-1-[(phenylsulfonyl)amino]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-0126
methyl 2-({1-(ethoxycarbonyl)-2,2,2-trifluoro-1-[(phenylsulfonyl)amino]ethyl}amino)-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

8010-0126

Molecular Formula

C21H23F3N2O6S2 (C21 H23 F3 N2 O6 S2)

Compound Name

methyl 2-({1-(ethoxycarbonyl)-2,2,2-trifluoro-1-[(phenylsulfonyl)amino]ethyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-[(2-benzenesulfonamido-3-ethoxy-111-trifluoro-3-oxopropan-2-yl)amino]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(C(C(F)(F)F)(Nc1c(C(OC)=O)c(CCCC2)c2s1)NS(c1ccccc1)(=O)=O)=O

InChI

InChI=1S/C21H23F3N2O6S2/c1-3-32-19(28)20(21(22,23)24,26-34(29,30)13-9-5-4-6-10-13)25-17-16(18(27)31-2)14-11-7-8-12-15(14)33-17/h4-6,9-10,25-26H,3,7-8,11-12H2,1-2H3/t20-/m1/s1

InChI Key

DMZLZAZETOZIDX-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD01859221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.538

Distribution Coefficient, logD

2.517

Water Solubility, LogSw

-4.40

Polar Surface Area

92.728

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

-9.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

8010-0126 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8010-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-0126?
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What is the minimum amount of 8010-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-0126
  • 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 8010-0126 available by request