8016-1440 Screening compound: ethyl 6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-(2,5-diethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

8016-1440 Screening compound: ethyl 6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-(2,5-diethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
8016-1440 Screening compound: ethyl 6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-(2,5-diethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1440
ethyl 6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-(2,5-diethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

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

8016-1440

Molecular Formula

C25H27N3O6S (C25 H27 N3 O6 S)

Compound Name

ethyl 6-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-(2,5-diethoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

IUPAC name

ethyl 6-[(13-benzoxazol-2-ylsulfanyl)methyl]-4-(25-diethoxyphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cc(cc1)OCC)c1OCC)N1)=C(CSc2nc(cccc3)c3o2)NC1=O)=O

InChI

InChI=1S/C25H27N3O6S/c1-4-31-15-11-12-19(32-5-2)16(13-15)22-21(23(29)33-6-3)18(26-24(30)28-22)14-35-25-27-17-9-7-8-10-20(17)34-25/h7-13,22H,4-6,14H2,1-3H3,(H2,26,28,30)/t22-/m1/s1

InChI Key

ZZNISPPBOVYQST-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD05260532

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.917

Distribution Coefficient, logD

4.719

Water Solubility, LogSw

-4.63

Polar Surface Area

87.778

Acid Dissociation Constant (pKa)

7.64

Base Dissociation Constant (pKb)

-1.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

8016-1440 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 8016-1440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1440?
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What is the minimum amount of 8016-1440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1440
  • 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 8016-1440 available by request