C688-1033 Screening compound: N~1~-[2-(1-cyclohexenyl)ethyl]-2-[2,4-dioxo-3-phenethyl-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

C688-1033 Screening compound: N~1~-[2-(1-cyclohexenyl)ethyl]-2-[2,4-dioxo-3-phenethyl-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
C688-1033 Screening compound: N~1~-[2-(1-cyclohexenyl)ethyl]-2-[2,4-dioxo-3-phenethyl-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C688-1033
N~1~-[2-(1-cyclohexenyl)ethyl]-2-[2,4-dioxo-3-phenethyl-3,4-dihydro[1]benzothieno[3,2-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

C688-1033

Molecular Formula

C28H29N3O3S (C28 H29 N3 O3 S)

Compound Name

N~1~-[2-(1-cyclohexenyl)ethyl]-2-[2,4-dioxo-3-phenethyl-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[46-dioxo-5-(2-phenylethyl)-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl]acetamide

SMILES

O=C(CN(c1c(C(N2CCc3ccccc3)=O)sc3c1cccc3)C2=O)NCCC1=CCCCC1

InChI

InChI=1S/C28H29N3O3S/c32-24(29-17-15-20-9-3-1-4-10-20)19-31-25-22-13-7-8-14-23(22)35-26(25)27(33)30(28(31)34)18-16-21-11-5-2-6-12-21/h2,5-9,11-14H,1,3-4,10,15-19H2,(H,29,32)

InChI Key

AZUPVSSDZDIRTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783035

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.082

Distribution Coefficient, logD

5.082

Water Solubility, LogSw

-5.30

Polar Surface Area

57.654

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

C688-1033 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C688-1033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C688-1033?
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What is the minimum amount of C688-1033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C688-1033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C688-1033
  • 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 C688-1033 available by request