1502-0043 Screening compound: methyl 2-{[2,2,2-trichloro-1-(2-methylpropanamido)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1502-0043 Screening compound: methyl 2-{[2,2,2-trichloro-1-(2-methylpropanamido)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1502-0043 Screening compound: methyl 2-{[2,2,2-trichloro-1-(2-methylpropanamido)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1502-0043
methyl 2-{[2,2,2-trichloro-1-(2-methylpropanamido)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

1502-0043

Molecular Formula

C16H21Cl3N2O3S (C16 H21 Cl3 N2 O3 S)

Compound Name

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

IUPAC name

methyl 2-{[222-trichloro-1-(2-methylpropanamido)ethyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)C(NC(C(Cl)(Cl)Cl)Nc1c(C(OC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C16H21Cl3N2O3S/c1-8(2)12(22)20-15(16(17,18)19)21-13-11(14(23)24-3)9-6-4-5-7-10(9)25-13/h8,15,21H,4-7H2,1-3H3,(H,20,22)/t15-/m0/s1

InChI Key

IDAFCHSLEMRJGQ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00615981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.78

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.392

Distribution Coefficient, logD

4.174

Water Solubility, LogSw

-4.78

Polar Surface Area

54.610

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

-6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

1502-0043 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Frequent Hitters Library (7624 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1502-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1502-0043?
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What is the minimum amount of 1502-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1502-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1502-0043
  • 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 1502-0043 available by request