3931-1661 Screening compound: methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

3931-1661 Screening compound: methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
3931-1661 Screening compound: methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-1661
methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-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

3931-1661

Molecular Formula

C22H22N2O5S (C22 H22 N2 O5 S)

Compound Name

methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOc(ccc(/C=C(/C(Nc1c(C(OC)=O)c(CCC2)c2s1)=O)\C#N)c1)c1OC

InChI

InChI=1S/C22H22N2O5S/c1-4-29-16-9-8-13(11-17(16)27-2)10-14(12-23)20(25)24-21-19(22(26)28-3)15-6-5-7-18(15)30-21/h8-11H,4-7H2,1-3H3,(H,24,25)

InChI Key

QGCINVQZNLPENA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02358288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.818

Distribution Coefficient, logD

-1.111

Water Solubility, LogSw

-4.32

Polar Surface Area

76.481

Acid Dissociation Constant (pKa)

2.47

Base Dissociation Constant (pKb)

-4.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

3931-1661 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 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
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3931-1661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3931-1661?
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What is the minimum amount of 3931-1661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-1661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-1661
  • 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 3931-1661 available by request