C258-0181 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide

C258-0181 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide
C258-0181 Screening compound: N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0181
N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-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

C258-0181

Molecular Formula

C24H29N3O4S (C24 H29 N3 O4 S)

Compound Name

N~1~-(sec-butyl)-2-[3-(4-ethoxyphenyl)-2,4-dioxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-(butan-2-yl)-2-[4-(4-ethoxyphenyl)-35-dioxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-6-yl]acetamide

SMILES

CCC(C)NC(CN(c(sc1c2CCCC1)c2C(N1c(cc2)ccc2OCC)=O)C1=O)=O

InChI

InChI=1S/C24H29N3O4S/c1-4-15(3)25-20(28)14-26-23-21(18-8-6-7-9-19(18)32-23)22(29)27(24(26)30)16-10-12-17(13-11-16)31-5-2/h10-13,15H,4-9,14H2,1-3H3,(H,25,28)/t15-/m0/s1

InChI Key

UMIVPIUSFMMYLN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14736696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.58

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

3.882

Distribution Coefficient, logD

3.882

Water Solubility, LogSw

-4.16

Polar Surface Area

62.336

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

2.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

C258-0181 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C258-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0181?
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What is the minimum amount of C258-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0181
  • 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 C258-0181 available by request