8015-8130 Screening compound: 1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

8015-8130 Screening compound: 1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione
8015-8130 Screening compound: 1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8130
1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

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

8015-8130

Molecular Formula

C22H18ClN3O2S3 (C22 H18 ClN3 O2 S3)

Compound Name

1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinoline-2,5-dione

IUPAC name

1-(5-{[(4-chlorophenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)-4-(thiophen-3-yl)-12345678-octahydroquinoline-25-dione

SMILES

O=C(CCC1)C(C(C2)c3cscc3)=C1N(c1nnc(SCc(cc3)ccc3Cl)s1)C2=O

InChI

InChI=1S/C22H18ClN3O2S3/c23-15-6-4-13(5-7-15)11-30-22-25-24-21(31-22)26-17-2-1-3-18(27)20(17)16(10-19(26)28)14-8-9-29-12-14/h4-9,12,16H,1-3,10-11H2/t16-/m1/s1

InChI Key

LYGMFVZPHYYZIO-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD05258573

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.05

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.341

Distribution Coefficient, logD

4.341

Water Solubility, LogSw

-4.73

Polar Surface Area

52.013

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

8015-8130 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8015-8130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8130?
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What is the minimum amount of 8015-8130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8130
  • 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 8015-8130 available by request