C431-0061 Screening compound: 2-({2-[(6,7-dimethoxy-2-sulfanylidene-1,2-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile

C431-0061 Screening compound: 2-({2-[(6,7-dimethoxy-2-sulfanylidene-1,2-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile
C431-0061 Screening compound: 2-({2-[(6,7-dimethoxy-2-sulfanylidene-1,2-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C431-0061
2-({2-[(6,7-dimethoxy-2-sulfanylidene-1,2-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile

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

C431-0061

Molecular Formula

C19H18N6O4S (C19 H18 N6 O4 S)

Compound Name

2-({2-[(6,7-dimethoxy-2-sulfanylidene-1,2-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile

IUPAC name

2-({2-[(67-dimethoxy-2-sulfanylidene-12-dihydroquinazolin-4-yl)amino]ethyl}amino)-5-nitrobenzonitrile

SMILES

COc(c(OC)c1)cc(C(NCCNc(ccc([N+]([O-])=O)c2)c2C#N)=N2)c1NC2=S

InChI

InChI=1S/C19H18N6O4S/c1-28-16-8-13-15(9-17(16)29-2)23-19(30)24-18(13)22-6-5-21-14-4-3-12(25(26)27)7-11(14)10-20/h3-4,7-9,21H,5-6H2,1-2H3,(H2,22,23,24,30)

InChI Key

YOYLXQBLFODJKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757121

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.220

Distribution Coefficient, logD

0.222

Water Solubility, LogSw

-2.93

Polar Surface Area

106.252

Acid Dissociation Constant (pKa)

12.27

Base Dissociation Constant (pKb)

6.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

References: we are preparing a list of scientific research reports with C431-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C431-0061?
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What is the minimum amount of C431-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C431-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C431-0061
  • 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 C431-0061 available by request