A0061908 Screening compound: 3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061908 Screening compound: 3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061908 Screening compound: 3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061908
3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-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

A0061908

Molecular Formula

C22H17BrN4O2S (C22 H17 BrN4 O2 S)

Compound Name

3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-[(3-bromophenyl)methyl]-4-oxo-N-[(pyridin-3-yl)methyl]-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2Cc3cccc(Br)c3)=S)c1C2=O)NCc1cnccc1

InChI

InChI=1S/C22H17BrN4O2S/c23-17-5-1-3-14(9-17)13-27-21(29)18-7-6-16(10-19(18)26-22(27)30)20(28)25-12-15-4-2-8-24-11-15/h1-11H,12-13H2,(H,25,28)(H,26,30)

InChI Key

YGMDJGIHUAMPOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649680

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.559

Distribution Coefficient, logD

3.558

Water Solubility, LogSw

-3.66

Polar Surface Area

61.249

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

References: we are preparing a list of scientific research reports with A0061908 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061908?
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What is the minimum amount of A0061908 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061908
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061908
  • 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 A0061908 available by request