C172-0284 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}hexanamide

C172-0284 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}hexanamide
C172-0284 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}hexanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C172-0284
N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}hexanamide

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

C172-0284

Molecular Formula

C20H21N3O5S (C20 H21 N3 O5 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}hexanamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-6-{24-dioxo-1H2H3H4H-thieno[32-d]pyrimidin-3-yl}hexanamide

SMILES

O=C(CCCCCN(C(c(scc1)c1N1)=O)C1=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C20H21N3O5S/c24-17(21-11-13-5-6-15-16(10-13)28-12-27-15)4-2-1-3-8-23-19(25)18-14(7-9-29-18)22-20(23)26/h5-7,9-10H,1-4,8,11-12H2,(H,21,24)(H,22,26)

InChI Key

QUUSERLLSNQWDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08540573

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.587

Distribution Coefficient, logD

2.587

Water Solubility, LogSw

-3.12

Polar Surface Area

83.064

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

C172-0284 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C172-0284 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C172-0284?
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What is the minimum amount of C172-0284 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C172-0284
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C172-0284
  • 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 C172-0284 available by request