3772-8543 Screening compound: butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

3772-8543 Screening compound: butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
3772-8543 Screening compound: butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3772-8543
butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-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

3772-8543

Molecular Formula

C21H22N2O4S (C21 H22 N2 O4 S)

Compound Name

butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

butyl 2-[(2E)-2-cyano-3-(furan-2-yl)prop-2-enamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCCCOC(c1c(NC(/C(/C#N)=C/c2ccco2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C21H22N2O4S/c1-2-3-10-27-21(25)18-16-8-4-5-9-17(16)28-20(18)23-19(24)14(13-22)12-15-7-6-11-26-15/h6-7,11-12H,2-5,8-10H2,1H3,(H,23,24)

InChI Key

WCNXPGSJPDDQTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.788

Distribution Coefficient, logD

-0.139

Water Solubility, LogSw

-4.62

Polar Surface Area

68.897

Acid Dissociation Constant (pKa)

2.47

Base Dissociation Constant (pKb)

-4.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

3772-8543 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 3772-8543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3772-8543?
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What is the minimum amount of 3772-8543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3772-8543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3772-8543
  • 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 3772-8543 available by request