C046-0171 Screening compound: 4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-N~1~-(3,4,5-trimethoxyphenyl)butanamide

C046-0171 Screening compound: 4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-N~1~-(3,4,5-trimethoxyphenyl)butanamide
C046-0171 Screening compound: 4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-N~1~-(3,4,5-trimethoxyphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0171
4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-N~1~-(3,4,5-trimethoxyphenyl)butanamide

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

C046-0171

Molecular Formula

C25H30N4O6S (C25 H30 N4 O6 S)

Compound Name

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

IUPAC name

4-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)-N-(345-trimethoxyphenyl)butanamide

SMILES

COc1cc(NC(CCCNC(CN(C=Nc2c3c(CCCC4)c4s2)C3=O)=O)=O)cc(OC)c1OC

InChI

InChI=1S/C25H30N4O6S/c1-33-17-11-15(12-18(34-2)23(17)35-3)28-20(30)9-6-10-26-21(31)13-29-14-27-24-22(25(29)32)16-7-4-5-8-19(16)36-24/h11-12,14H,4-10,13H2,1-3H3,(H,26,31)(H,28,30)

InChI Key

FOVYOJZWCVBRNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713843

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.352

Distribution Coefficient, logD

1.352

Water Solubility, LogSw

-2.28

Polar Surface Area

96.602

Acid Dissociation Constant (pKa)

10.24

Base Dissociation Constant (pKb)

2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

C046-0171 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Pool

References: we are preparing a list of scientific research reports with C046-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0171?
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What is the minimum amount of C046-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0171
  • 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 C046-0171 available by request