C653-0157 Screening compound: ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C653-0157 Screening compound: ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C653-0157 Screening compound: ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C653-0157
ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-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

C653-0157

Molecular Formula

C21H20ClFN2O7S (C21 H20 ClFN2 O7 S)

Compound Name

ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-[(3-chloro-4-fluorobenzenesulfonyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cc1)cc(OC)c1O)N1)=C(CS(c(cc2)cc(Cl)c2F)(=O)=O)NC1=O)=O

InChI

InChI=1S/C21H20ClFN2O7S/c1-3-32-20(27)18-15(10-33(29,30)12-5-6-14(23)13(22)9-12)24-21(28)25-19(18)11-4-7-16(26)17(8-11)31-2/h4-9,19,26H,3,10H2,1-2H3,(H2,24,25,28)/t19-/m1/s1

InChI Key

MLFMABVVBDRSHK-LJQANCHMSA-N

MDL Number (MFCD)

MFCD14779557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.92

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.103

Distribution Coefficient, logD

1.678

Water Solubility, LogSw

-3.11

Polar Surface Area

109.995

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-6.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

C653-0157 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C653-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C653-0157?
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What is the minimum amount of C653-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C653-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C653-0157
  • 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 C653-0157 available by request