C046-0088 Screening compound: N~1~-butyl-N~1~-ethyl-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide

C046-0088 Screening compound: N~1~-butyl-N~1~-ethyl-3-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)propanamide
C046-0088 Screening compound: N~1~-butyl-N~1~-ethyl-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 C046-0088
N~1~-butyl-N~1~-ethyl-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

C046-0088

Molecular Formula

C21H30N4O3S (C21 H30 N4 O3 S)

Compound Name

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

IUPAC name

N-butyl-N-ethyl-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

CCCCN(CC)C(CCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O

InChI

InChI=1S/C21H30N4O3S/c1-3-5-12-24(4-2)18(27)10-11-22-17(26)13-25-14-23-20-19(21(25)28)15-8-6-7-9-16(15)29-20/h14H,3-13H2,1-2H3,(H,22,26)

InChI Key

XGSKEDWUYSAYDH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713821

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.961

Distribution Coefficient, logD

1.961

Water Solubility, LogSw

-2.38

Polar Surface Area

66.405

Acid Dissociation Constant (pKa)

15.47

Base Dissociation Constant (pKb)

5.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

C046-0088 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C046-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C046-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0088
  • 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 C046-0088 available by request