A0018914 Screening compound: 6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

A0018914 Screening compound: 6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
A0018914 Screening compound: 6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0018914
6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

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

A0018914

Molecular Formula

C25H25N3O2S3 (C25 H25 N3 O2 S3)

Compound Name

6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

IUPAC name

6-butyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-3-(2-phenylethyl)-2-sulfanylidene-2H3H6H7H-[13]thiazolo[45-d]pyrimidin-7-one

SMILES

CCCCN(C1=O)C(SCC(c2ccccc2)=O)=NC(N2CCc3ccccc3)=C1SC2=S

InChI

InChI=1S/C25H25N3O2S3/c1-2-3-15-28-23(30)21-22(26-24(28)32-17-20(29)19-12-8-5-9-13-19)27(25(31)33-21)16-14-18-10-6-4-7-11-18/h4-13H,2-3,14-17H2,1H3

InChI Key

XCBXAKFDKISUIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649131

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.642

Distribution Coefficient, logD

5.642

Water Solubility, LogSw

-5.28

Polar Surface Area

41.653

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

A0018914 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 A0018914 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0018914?
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What is the minimum amount of A0018914 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0018914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0018914
  • 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 A0018914 available by request