C258-0032 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide

C258-0032 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide
C258-0032 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0032
N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-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

C258-0032

Molecular Formula

C23H27N3O4S (C23 H27 N3 O4 S)

Compound Name

N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide

IUPAC name

N-(butan-2-yl)-2-[11-(4-ethoxyphenyl)-1012-dioxo-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)-dien-9-yl]acetamide

SMILES

CCC(C)NC(CN(c(sc1c2CCC1)c2C(N1c(cc2)ccc2OCC)=O)C1=O)=O

InChI

InChI=1S/C23H27N3O4S/c1-4-14(3)24-19(27)13-25-22-20(17-7-6-8-18(17)31-22)21(28)26(23(25)29)15-9-11-16(12-10-15)30-5-2/h9-12,14H,4-8,13H2,1-3H3,(H,24,27)/t14-/m0/s1

InChI Key

BJBRFNISMOERFE-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14736689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.472

Distribution Coefficient, logD

3.472

Water Solubility, LogSw

-3.98

Polar Surface Area

62.702

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

2.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

C258-0032 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 C258-0032 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0032?
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What is the minimum amount of C258-0032 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0032
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0032
  • 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 C258-0032 available by request