C716-0659 Screening compound: methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamido)benzoate

C716-0659 Screening compound: methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamido)benzoate
C716-0659 Screening compound: methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C716-0659
methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamido)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

C716-0659

Molecular Formula

C21H18ClN3O7S2 (C21 H18 ClN3 O7 S2)

Compound Name

methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 2-(2-{[5-(3-chloro-4-methoxybenzenesulfonyl)-6-oxo-16-dihydropyrimidin-2-yl]sulfanyl}acetamido)benzoate

SMILES

COC(c(cccc1)c1NC(CSC(NC1=O)=NC=C1S(c(cc1)cc(Cl)c1OC)(=O)=O)=O)=O

InChI

InChI=1S/C21H18ClN3O7S2/c1-31-16-8-7-12(9-14(16)22)34(29,30)17-10-23-21(25-19(17)27)33-11-18(26)24-15-6-4-3-5-13(15)20(28)32-2/h3-10H,11H2,1-2H3,(H,24,26)(H,23,25,27)

InChI Key

LLPGDACUVRNPDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14787583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.97

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.884

Distribution Coefficient, logD

0.242

Water Solubility, LogSw

-3.20

Polar Surface Area

115.247

Acid Dissociation Constant (pKa)

5.77

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C716-0659 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C716-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C716-0659?
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What is the minimum amount of C716-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C716-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C716-0659
  • 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 C716-0659 available by request