C046-0119 Screening compound: N~1~-{3-[benzyl(methyl)amino]propyl}-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

C046-0119 Screening compound: N~1~-{3-[benzyl(methyl)amino]propyl}-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide
C046-0119 Screening compound: N~1~-{3-[benzyl(methyl)amino]propyl}-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 C046-0119
N~1~-{3-[benzyl(methyl)amino]propyl}-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

C046-0119

Molecular Formula

C26H33N5O3S (C26 H33 N5 O3 S)

Compound Name

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

IUPAC name

N-{3-[benzyl(methyl)amino]propyl}-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

CN(CCCNC(CCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O)Cc1ccccc1

InChI

InChI=1S/C26H33N5O3S/c1-30(16-19-8-3-2-4-9-19)15-7-13-27-22(32)12-14-28-23(33)17-31-18-29-25-24(26(31)34)20-10-5-6-11-21(20)35-25/h2-4,8-9,18H,5-7,10-17H2,1H3,(H,27,32)(H,28,33)

InChI Key

UYQNRHFBIDIIKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.337

Distribution Coefficient, logD

-0.161

Water Solubility, LogSw

-2.24

Polar Surface Area

78.882

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

8.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

References: we are preparing a list of scientific research reports with C046-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C046-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0119
  • 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 C046-0119 available by request