1682-9990 Screening compound: ethyl 2-[2-(2,4-dichlorophenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

1682-9990 Screening compound: ethyl 2-[2-(2,4-dichlorophenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
1682-9990 Screening compound: ethyl 2-[2-(2,4-dichlorophenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1682-9990
ethyl 2-[2-(2,4-dichlorophenoxy)propanamido]-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

1682-9990

Molecular Formula

C20H21Cl2NO4S (C20 H21 Cl2 NO4 S)

Compound Name

ethyl 2-[2-(2,4-dichlorophenoxy)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(24-dichlorophenoxy)propanamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C)Oc(ccc(Cl)c2)c2Cl)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H21Cl2NO4S/c1-3-26-20(25)17-13-6-4-5-7-16(13)28-19(17)23-18(24)11(2)27-15-9-8-12(21)10-14(15)22/h8-11H,3-7H2,1-2H3,(H,23,24)/t11-/m0/s1

InChI Key

PGIJOBUHLUHZFE-NSHDSACASA-N

MDL Number (MFCD)

MFCD01032964

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.815

Distribution Coefficient, logD

3.382

Water Solubility, LogSw

-6.18

Polar Surface Area

50.674

Acid Dissociation Constant (pKa)

4.97

Base Dissociation Constant (pKb)

-4.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

1682-9990 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 1682-9990 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1682-9990?
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What is the minimum amount of 1682-9990 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1682-9990
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1682-9990
  • 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 1682-9990 available by request