C046-0053 Screening compound: N~1~-{3-[4-(3-chlorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

C046-0053 Screening compound: N~1~-{3-[4-(3-chlorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
C046-0053 Screening compound: N~1~-{3-[4-(3-chlorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0053
N~1~-{3-[4-(3-chlorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

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

C046-0053

Molecular Formula

C25H28ClN5O3S (C25 H28 ClN5 O3 S)

Compound Name

N~1~-{3-[4-(3-chlorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

IUPAC name

N-{3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl}-2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

O=C(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)NCCC(N(CC1)CCN1c1cccc(Cl)c1)=O

InChI

InChI=1S/C25H28ClN5O3S/c26-17-4-3-5-18(14-17)29-10-12-30(13-11-29)22(33)8-9-27-21(32)15-31-16-28-24-23(25(31)34)19-6-1-2-7-20(19)35-24/h3-5,14,16H,1-2,6-13,15H2,(H,27,32)

InChI Key

PTBVBTUMMOJBEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.05

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.302

Distribution Coefficient, logD

2.302

Water Solubility, LogSw

-3.86

Polar Surface Area

70.128

Acid Dissociation Constant (pKa)

15.47

Base Dissociation Constant (pKb)

2.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

C046-0053 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C046-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0053?
Check Price and Availability of C046-0053, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C046-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0053
  • 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 C046-0053 available by request