C046-0023 Screening compound: N~1~-(3,4-dimethoxyphenyl)-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

C046-0023 Screening compound: N~1~-(3,4-dimethoxyphenyl)-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide
C046-0023 Screening compound: N~1~-(3,4-dimethoxyphenyl)-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0023
N~1~-(3,4-dimethoxyphenyl)-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

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

C046-0023

Molecular Formula

C23H26N4O5S (C23 H26 N4 O5 S)

Compound Name

N~1~-(3,4-dimethoxyphenyl)-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

IUPAC name

N-(34-dimethoxyphenyl)-3-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)propanamide

SMILES

COc(ccc(NC(CCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O)c1)c1OC

InChI

InChI=1S/C23H26N4O5S/c1-31-16-8-7-14(11-17(16)32-2)26-19(28)9-10-24-20(29)12-27-13-25-22-21(23(27)30)15-5-3-4-6-18(15)33-22/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,29)(H,26,28)

InChI Key

BIFVPDAUOLSKBJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.439

Distribution Coefficient, logD

1.439

Water Solubility, LogSw

-2.48

Polar Surface Area

88.885

Acid Dissociation Constant (pKa)

11.15

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C046-0023 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C046-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0023?
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What is the minimum amount of C046-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0023
  • 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 C046-0023 available by request