3992-0842 Screening compound: dimethyl 2-{[(E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

3992-0842 Screening compound: dimethyl 2-{[(E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
3992-0842 Screening compound: dimethyl 2-{[(E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3992-0842
dimethyl 2-{[(E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

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

3992-0842

Molecular Formula

C22H23NO6S (C22 H23 NO6 S)

Compound Name

dimethyl 2-{[(E)-3-(4-ethoxyphenyl)-2-propenoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-[(2E)-3-(4-ethoxyphenyl)prop-2-enamido]-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

CCOc1ccc(/C=C/C(Nc2c(C(OC)=O)c(C(CC3)C(OC)=O)c3s2)=O)cc1

InChI

InChI=1S/C22H23NO6S/c1-4-29-14-8-5-13(6-9-14)7-12-17(24)23-20-19(22(26)28-3)18-15(21(25)27-2)10-11-16(18)30-20/h5-9,12,15H,4,10-11H2,1-3H3,(H,23,24)/t15-/m0/s1

InChI Key

HUJKODRLNVCGRG-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02359433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.121

Distribution Coefficient, logD

2.433

Water Solubility, LogSw

-4.36

Polar Surface Area

72.668

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

3992-0842 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 3992-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3992-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3992-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3992-0842
  • 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 3992-0842 available by request