4052-2771 Screening compound: ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

4052-2771 Screening compound: ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
4052-2771 Screening compound: ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-2771
ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[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

4052-2771

Molecular Formula

C29H29N3O4S3 (C29 H29 N3 O4 S3)

Compound Name

ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H4H-thieno[23-d]pyrimidin-2-yl]sulfanyl}acetamido)-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSC(N2CC=C)=Nc(scc3-c4ccccc4)c3C2=O)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C29H29N3O4S3/c1-3-15-32-27(34)23-20(18-11-7-5-8-12-18)16-37-25(23)31-29(32)38-17-22(33)30-26-24(28(35)36-4-2)19-13-9-6-10-14-21(19)39-26/h3,5,7-8,11-12,16H,1,4,6,9-10,13-15,17H2,2H3,(H,30,33)

InChI Key

XMTSAEURKYXZMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.389

Distribution Coefficient, logD

4.559

Water Solubility, LogSw

-5.49

Polar Surface Area

69.601

Acid Dissociation Constant (pKa)

5.58

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

4052-2771 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 4052-2771 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-2771?
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What is the minimum amount of 4052-2771 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-2771
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-2771
  • 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 4052-2771 available by request