4052-3002 Screening compound: methyl 4-[2,5-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate

4052-3002 Screening compound: methyl 4-[2,5-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate
4052-3002 Screening compound: methyl 4-[2,5-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-3002
methyl 4-[2,5-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate

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

4052-3002

Molecular Formula

C31H27N3O4S2 (C31 H27 N3 O4 S2)

Compound Name

methyl 4-[2,5-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate

IUPAC name

methyl 4-[25-dimethyl-3-(2-{[4-oxo-5-phenyl-3-(prop-2-en-1-yl)-3H4H-thieno[23-d]pyrimidin-2-yl]sulfanyl}acetyl)-1H-pyrrol-1-yl]benzoate

SMILES

Cc1cc(C(CSC(N2CC=C)=Nc(scc3-c4ccccc4)c3C2=O)=O)c(C)n1-c(cc1)ccc1C(OC)=O

InChI

InChI=1S/C31H27N3O4S2/c1-5-15-33-29(36)27-25(21-9-7-6-8-10-21)17-39-28(27)32-31(33)40-18-26(35)24-16-19(2)34(20(24)3)23-13-11-22(12-14-23)30(37)38-4/h5-14,16-17H,1,15,18H2,2-4H3

InChI Key

HUTOXTAWSGIMBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.71

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.075

Distribution Coefficient, logD

6.075

Water Solubility, LogSw

-5.61

Polar Surface Area

62.737

Acid Dissociation Constant (pKa)

27.54

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

4052-3002 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4052-3002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-3002?
Check Price and Availability of 4052-3002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4052-3002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-3002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-3002
  • 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 4052-3002 available by request