C046-0208 Screening compound: N~1~-[2-(dimethylamino)ethyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

C046-0208 Screening compound: N~1~-[2-(dimethylamino)ethyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide
C046-0208 Screening compound: N~1~-[2-(dimethylamino)ethyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0208
N~1~-[2-(dimethylamino)ethyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

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

C046-0208

Molecular Formula

C20H29N5O3S (C20 H29 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C)CCNC(CCCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O

InChI

InChI=1S/C20H29N5O3S/c1-24(2)11-10-22-16(26)8-5-9-21-17(27)12-25-13-23-19-18(20(25)28)14-6-3-4-7-15(14)29-19/h13H,3-12H2,1-2H3,(H,21,27)(H,22,26)

InChI Key

CGQAJVDZXUEBGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713854

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.151

Distribution Coefficient, logD

-1.696

Water Solubility, LogSw

-1.51

Polar Surface Area

78.925

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

8.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

C046-0208 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C046-0208 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C046-0208 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0208
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0208
  • 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 C046-0208 available by request