4491-2228 Screening compound: 3,4-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

4491-2228 Screening compound: 3,4-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
4491-2228 Screening compound: 3,4-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-2228
3,4-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-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

4491-2228

Molecular Formula

C23H27NO6S (C23 H27 NO6 S)

Compound Name

3,4-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetamido}-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

CC(C)c(ccc(C)c1)c1OCC(Nc1c(C(OC)=O)c(C(CC2)C(OC)=O)c2s1)=O

InChI

InChI=1S/C23H27NO6S/c1-12(2)14-7-6-13(3)10-16(14)30-11-18(25)24-21-20(23(27)29-5)19-15(22(26)28-4)8-9-17(19)31-21/h6-7,10,12,15H,8-9,11H2,1-5H3,(H,24,25)/t15-/m0/s1

InChI Key

PVOMWDQYXXFPGY-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD01650500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.757

Distribution Coefficient, logD

3.063

Water Solubility, LogSw

-4.60

Polar Surface Area

73.131

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

-6.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

4491-2228 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4491-2228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-2228?
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What is the minimum amount of 4491-2228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-2228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-2228
  • 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 4491-2228 available by request