5679-0017 Screening compound: (2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid

5679-0017 Screening compound: (2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid
5679-0017 Screening compound: (2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5679-0017
(2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid

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

5679-0017

Molecular Formula

C21H22N2O5S (C21 H22 N2 O5 S)

Compound Name

(2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid

IUPAC name

(2E)-3-{[6-benzyl-3-(ethoxycarbonyl)-4H5H6H7H-thieno[23-c]pyridin-2-yl]carbamoyl}prop-2-enoic acid

SMILES

CCOC(c1c(NC(/C=C/C(O)=O)=O)sc2c1CCN(Cc1ccccc1)C2)=O

InChI

InChI=1S/C21H22N2O5S/c1-2-28-21(27)19-15-10-11-23(12-14-6-4-3-5-7-14)13-16(15)29-20(19)22-17(24)8-9-18(25)26/h3-9H,2,10-13H2,1H3,(H,22,24)(H,25,26)

InChI Key

QUWAIYAGJNTNHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02854860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.150

Distribution Coefficient, logD

-1.722

Water Solubility, LogSw

-3.36

Polar Surface Area

75.714

Acid Dissociation Constant (pKa)

3.03

Base Dissociation Constant (pKb)

5.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5679-0017 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 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
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5679-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5679-0017?
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What is the minimum amount of 5679-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5679-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5679-0017
  • 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 5679-0017 available by request