4258-0043 Screening compound: ethyl 5,5-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate

4258-0043 Screening compound: ethyl 5,5-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate
4258-0043 Screening compound: ethyl 5,5-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4258-0043
ethyl 5,5-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H,5H,7H-thieno[2,3-c]pyran-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

4258-0043

Molecular Formula

C21H23NO4S (C21 H23 NO4 S)

Compound Name

ethyl 5,5-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylate

IUPAC name

ethyl 55-dimethyl-2-[(2E)-3-phenylprop-2-enamido]-4H5H7H-thieno[23-c]pyran-3-carboxylate

SMILES

CCOC(c1c(NC(/C=C/c2ccccc2)=O)sc2c1CC(C)(C)OC2)=O

InChI

InChI=1S/C21H23NO4S/c1-4-25-20(24)18-15-12-21(2,3)26-13-16(15)27-19(18)22-17(23)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3,(H,22,23)

InChI Key

WNOXVXGGNIDGCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01466048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.772

Distribution Coefficient, logD

2.575

Water Solubility, LogSw

-4.77

Polar Surface Area

51.282

Acid Dissociation Constant (pKa)

5.21

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4258-0043 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4258-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4258-0043?
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What is the minimum amount of 4258-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4258-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4258-0043
  • 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 4258-0043 available by request