4052-3055 Screening compound: methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

4052-3055 Screening compound: methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
4052-3055 Screening compound: methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-3055
methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-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

4052-3055

Molecular Formula

C22H22N2O6S2 (C22 H22 N2 O6 S2)

Compound Name

methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-[(2E)-3-{[3-(methoxycarbonyl)-4H5H6H-cyclopenta[b]thiophen-2-yl]carbamoyl}prop-2-enamido]-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

COC(c1c(NC(/C=C/C(Nc2c(C(OC)=O)c(CCC3)c3s2)=O)=O)sc2c1CCC2)=O

InChI

InChI=1S/C22H22N2O6S2/c1-29-21(27)17-11-5-3-7-13(11)31-19(17)23-15(25)9-10-16(26)24-20-18(22(28)30-2)12-6-4-8-14(12)32-20/h9-10H,3-8H2,1-2H3,(H,23,25)(H,24,26)

InChI Key

YBDRWURUVLBYBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02327753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.823

Distribution Coefficient, logD

-0.266

Water Solubility, LogSw

-4.23

Polar Surface Area

88.775

Acid Dissociation Constant (pKa)

3.23

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

4052-3055 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4052-3055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-3055?
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What is the minimum amount of 4052-3055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-3055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-3055
  • 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 4052-3055 available by request