C688-0974 Screening compound: N~1~-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
Chemical Structure Depiction of ChemDiv screening compound C688-0974
N~1~-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-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
C688-0974
Molecular Formula
C25H18ClN3O4S (C25 H18 ClN3 O4 S)
Compound Name
N~1~-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide
IUPAC name
N-(3-chlorophenyl)-2-[5-(3-methoxyphenyl)-46-dioxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-3-yl]acetamide
SMILES
COc1cccc(N(C(c(sc2c3cccc2)c3N2CC(Nc3cccc(Cl)c3)=O)=O)C2=O)c1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
491.95
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
5.420
Distribution Coefficient, logD
5.420
Water Solubility, LogSw
-5.91
Polar Surface Area
63.253
Acid Dissociation Constant (pKa)
11.06
Base Dissociation Constant (pKb)
0.24
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
8.00
C688-0974 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Anticancer Library (62698 compounds)
Antiviral Annotated Library (21441 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Included in 1.7M Stock Database
- Cancer
References: we are preparing a list of scientific research reports with C688-0974 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)