3453-1729 Screening compound: 3,4-dimethyl 2-[(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

3453-1729 Screening compound: 3,4-dimethyl 2-[(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
3453-1729 Screening compound: 3,4-dimethyl 2-[(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3453-1729
3,4-dimethyl 2-[(2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enamido]-4H,5H,6H-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

3453-1729

Molecular Formula

C22H20N2O6S (C22 H20 N2 O6 S)

Compound Name

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

IUPAC name

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

SMILES

COC(C(CC1)c2c1sc(NC(/C(/C#N)=C/c(cc1)ccc1OC)=O)c2C(OC)=O)=O

InChI

InChI=1S/C22H20N2O6S/c1-28-14-6-4-12(5-7-14)10-13(11-23)19(25)24-20-18(22(27)30-3)17-15(21(26)29-2)8-9-16(17)31-20/h4-7,10,15H,8-9H2,1-3H3,(H,24,25)/t15-/m0/s1

InChI Key

KNIITMQGDCDMOZ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02165730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.477

Distribution Coefficient, logD

-0.937

Water Solubility, LogSw

-4.07

Polar Surface Area

90.358

Acid Dissociation Constant (pKa)

2.99

Base Dissociation Constant (pKb)

-5.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

3453-1729 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3453-1729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3453-1729?
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What is the minimum amount of 3453-1729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3453-1729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3453-1729
  • 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 3453-1729 available by request