8016-6480 Screening compound: 4-(4-chlorophenyl)-8-methyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

8016-6480 Screening compound: 4-(4-chlorophenyl)-8-methyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
8016-6480 Screening compound: 4-(4-chlorophenyl)-8-methyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6480
4-(4-chlorophenyl)-8-methyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

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

8016-6480

Molecular Formula

C18H15ClN4OS2 (C18 H15 ClN4 OS2)

Compound Name

4-(4-chlorophenyl)-8-methyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

7-(4-chlorophenyl)-13-methyl-3-sulfanyl-16-thia-2457-tetraazatetracyclo[7.7.0.0^{26}.0^{1015}]hexadeca-1(9)3510(15)-tetraen-8-one

SMILES

CC(CC1)Cc2c1c(C(N(c(n1-3)nnc1S)c(cc1)ccc1Cl)=O)c3s2

InChI

InChI=1S/C18H15ClN4OS2/c1-9-2-7-12-13(8-9)26-16-14(12)15(24)22(11-5-3-10(19)4-6-11)17-20-21-18(25)23(16)17/h3-6,9H,2,7-8H2,1H3,(H,21,25)/t9-/m1/s1

InChI Key

KSIFIYGGIMWOFW-SECBINFHSA-N

MDL Number (MFCD)

MFCD05858045

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.336

Distribution Coefficient, logD

3.117

Water Solubility, LogSw

-4.89

Polar Surface Area

37.818

Acid Dissociation Constant (pKa)

6.21

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.78

8016-6480 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8016-6480 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6480?
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What is the minimum amount of 8016-6480 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6480
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6480
  • 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 8016-6480 available by request