C716-0087 Screening compound: N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide

C716-0087 Screening compound: N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
C716-0087 Screening compound: N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C716-0087
N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}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

C716-0087

Molecular Formula

C21H21N3O5S2 (C21 H21 N3 O5 S2)

Compound Name

N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide

IUPAC name

N-(2-ethoxyphenyl)-2-{[5-(4-methylbenzenesulfonyl)-6-oxo-16-dihydropyrimidin-2-yl]sulfanyl}acetamide

SMILES

CCOc(cccc1)c1NC(CSC(NC1=O)=NC=C1S(c1ccc(C)cc1)(=O)=O)=O

InChI

InChI=1S/C21H21N3O5S2/c1-3-29-17-7-5-4-6-16(17)23-19(25)13-30-21-22-12-18(20(26)24-21)31(27,28)15-10-8-14(2)9-11-15/h4-12H,3,13H2,1-2H3,(H,23,25)(H,22,24,26)

InChI Key

LNTZRVAGFYTXER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06403948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.616

Distribution Coefficient, logD

0.975

Water Solubility, LogSw

-3.11

Polar Surface Area

93.653

Acid Dissociation Constant (pKa)

5.77

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C716-0087 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 C716-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C716-0087?
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What is the minimum amount of C716-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C716-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C716-0087
  • 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 C716-0087 available by request