C172-0357 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}pentanamide

C172-0357 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}pentanamide
C172-0357 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}pentanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C172-0357
N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-3-yl}pentanamide

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

C172-0357

Molecular Formula

C19H19N3O5S (C19 H19 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C19H19N3O5S/c23-16(20-10-12-4-5-14-15(9-12)27-11-26-14)3-1-2-7-22-18(24)17-13(6-8-28-17)21-19(22)25/h4-6,8-9H,1-3,7,10-11H2,(H,20,23)(H,21,25)

InChI Key

LYSBKUYMPLSDQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08540583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.091

Distribution Coefficient, logD

2.091

Water Solubility, LogSw

-2.98

Polar Surface Area

83.064

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-0.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

C172-0357 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

NOTUM (Wnt signaling) Library (3881 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 C172-0357 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C172-0357?
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What is the minimum amount of C172-0357 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C172-0357
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C172-0357
  • 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 C172-0357 available by request