A0061279 Screening compound: 3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061279 Screening compound: 3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061279 Screening compound: 3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061279
3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

A0061279

Molecular Formula

C25H23N3O2S2 (C25 H23 N3 O2 S2)

Compound Name

3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-benzyl-N-[2-(benzylsulfanyl)ethyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2Cc3ccccc3)=S)c1C2=O)NCCSCc1ccccc1

InChI

InChI=1S/C25H23N3O2S2/c29-23(26-13-14-32-17-19-9-5-2-6-10-19)20-11-12-21-22(15-20)27-25(31)28(24(21)30)16-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H,26,29)(H,27,31)

InChI Key

ZKZMHJNHVHCSIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649390

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.534

Distribution Coefficient, logD

4.533

Water Solubility, LogSw

-4.45

Polar Surface Area

51.573

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

-2.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

References: we are preparing a list of scientific research reports with A0061279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061279?
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What is the minimum amount of A0061279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061279
  • 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 A0061279 available by request