8016-1438 Screening compound: ethyl 4-(2,5-diethoxyphenyl)-6-{[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

8016-1438 Screening compound: ethyl 4-(2,5-diethoxyphenyl)-6-{[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
8016-1438 Screening compound: ethyl 4-(2,5-diethoxyphenyl)-6-{[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1438
ethyl 4-(2,5-diethoxyphenyl)-6-{[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]methyl}-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

8016-1438

Molecular Formula

C27H32N4O6S (C27 H32 N4 O6 S)

Compound Name

ethyl 4-(2,5-diethoxyphenyl)-6-{[(5-ethoxy-1H-1,3-benzimidazol-2-yl)sulfanyl]methyl}-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

IUPAC name

ethyl 4-(25-diethoxyphenyl)-6-{[(5-ethoxy-1H-13-benzodiazol-2-yl)sulfanyl]methyl}-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cc(cc1)OCC)c1OCC)N1)=C(CSc2nc(cc(cc3)OCC)c3[nH]2)NC1=O)=O

InChI

InChI=1S/C27H32N4O6S/c1-5-34-16-10-12-22(36-7-3)18(13-16)24-23(25(32)37-8-4)21(28-26(33)31-24)15-38-27-29-19-11-9-17(35-6-2)14-20(19)30-27/h9-14,24H,5-8,15H2,1-4H3,(H,29,30)(H2,28,31,33)/t24-/m1/s1

InChI Key

HTBFFPJTYLMVGS-XMMPIXPASA-N

MDL Number (MFCD)

MFCD05260530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.536

Distribution Coefficient, logD

4.336

Water Solubility, LogSw

-4.36

Polar Surface Area

96.251

Acid Dissociation Constant (pKa)

7.64

Base Dissociation Constant (pKb)

4.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.04

8016-1438 in Drug Discovery

Included in Screening Libraries

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 8016-1438 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1438?
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What is the minimum amount of 8016-1438 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1438
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1438
  • 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 8016-1438 available by request