C201-0594 Screening compound: 2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

C201-0594 Screening compound: 2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
C201-0594 Screening compound: 2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C201-0594
2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

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

C201-0594

Molecular Formula

C29H26N4O3S (C29 H26 N4 O3 S)

Compound Name

2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

IUPAC name

2-{[3-(4-ethylphenyl)-4-oxo-5-phenyl-3H4H7H-pyrrolo[23-d]pyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

SMILES

CCc(cc1)ccc1N1C(SCC(Nc(cccc2)c2OC)=O)=Nc([nH]cc2-c3ccccc3)c2C1=O

InChI

InChI=1S/C29H26N4O3S/c1-3-19-13-15-21(16-14-19)33-28(35)26-22(20-9-5-4-6-10-20)17-30-27(26)32-29(33)37-18-25(34)31-23-11-7-8-12-24(23)36-2/h4-17,30H,3,18H2,1-2H3,(H,31,34)

InChI Key

JGMAZYDVQVEQSW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14729460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.554

Distribution Coefficient, logD

5.554

Water Solubility, LogSw

-5.53

Polar Surface Area

65.702

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

C201-0594 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C201-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C201-0594?
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What is the minimum amount of C201-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C201-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C201-0594
  • 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 C201-0594 available by request