8016-4561 Screening compound: 2'-amino-1'-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

8016-4561 Screening compound: 2'-amino-1'-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
8016-4561 Screening compound: 2'-amino-1'-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4561
2'-amino-1'-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

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

8016-4561

Molecular Formula

C27H21ClN6O2S2 (C27 H21 ClN6 O2 S2)

Compound Name

2'-amino-1'-{5-[(2-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl}-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

IUPAC name

2'-amino-1'-(5-{[(2-chlorophenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)-1-methyl-25'-dioxo-125'6'7'8'-hexahydro-1'H-spiro[indole-34'-quinoline]-3'-carbonitrile

SMILES

CN(C(C12C(C#N)=C(N)N(c3nnc(SCc(cccc4)c4Cl)s3)C(CCC3)=C1C3=O)=O)c1c2cccc1

InChI

InChI=1S/C27H21ClN6O2S2/c1-33-19-10-5-3-8-16(19)27(24(33)36)17(13-29)23(30)34(20-11-6-12-21(35)22(20)27)25-31-32-26(38-25)37-14-15-7-2-4-9-18(15)28/h2-5,7-10H,6,11-12,14,30H2,1H3/t27-/m1/s1

InChI Key

PJZDWKRQKVJBPD-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD05856535

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.09

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.177

Distribution Coefficient, logD

4.177

Water Solubility, LogSw

-4.46

Polar Surface Area

90.291

Acid Dissociation Constant (pKa)

16.89

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

References: we are preparing a list of scientific research reports with 8016-4561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4561?
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What is the minimum amount of 8016-4561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4561
  • 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 8016-4561 available by request