C046-0098 Screening compound: N~1~-{3-[4-(4-fluorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

C046-0098 Screening compound: N~1~-{3-[4-(4-fluorophenyl)piperazino]-3-oxopropyl}-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
C046-0098 Screening compound: N~1~-{3-[4-(4-fluorophenyl)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 C046-0098
N~1~-{3-[4-(4-fluorophenyl)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

C046-0098

Molecular Formula

C25H28FN5O3S (C25 H28 FN5 O3 S)

Compound Name

N~1~-{3-[4-(4-fluorophenyl)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-(4-fluorophenyl)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)CCN1c(cc1)ccc1F)=O

InChI

InChI=1S/C25H28FN5O3S/c26-17-5-7-18(8-6-17)29-11-13-30(14-12-29)22(33)9-10-27-21(32)15-31-16-28-24-23(25(31)34)19-3-1-2-4-20(19)35-24/h5-8,16H,1-4,9-15H2,(H,27,32)

InChI Key

DZILAJDMGGYASQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713823

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.59

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

1.869

Distribution Coefficient, logD

1.869

Water Solubility, LogSw

-2.62

Polar Surface Area

70.128

Acid Dissociation Constant (pKa)

15.47

Base Dissociation Constant (pKb)

5.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

C046-0098 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C046-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0098?
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What is the minimum amount of C046-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0098
  • 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 C046-0098 available by request