A0062809 Screening compound: 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

A0062809 Screening compound: 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
A0062809 Screening compound: 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062809
3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

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

A0062809

Molecular Formula

C16H12N2O4S (C16 H12 N2 O4 S)

Compound Name

3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

IUPAC name

3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxylic acid

SMILES

COc(cc1)ccc1N(C(c(ccc(C(O)=O)c1)c1N1)=O)C1=S

InChI

InChI=1S/C16H12N2O4S/c1-22-11-5-3-10(4-6-11)18-14(19)12-7-2-9(15(20)21)8-13(12)17-16(18)23/h2-8H,1H3,(H,17,23)(H,20,21)

InChI Key

WCVUWFLVUMYGHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.793

Distribution Coefficient, logD

-0.309

Water Solubility, LogSw

-3.55

Polar Surface Area

62.658

Acid Dissociation Constant (pKa)

4.30

Base Dissociation Constant (pKb)

-8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

A0062809 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with A0062809 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062809?
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What is the minimum amount of A0062809 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062809
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062809
  • 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 A0062809 available by request