8018-0271 Screening compound: 2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethan-1-one

8018-0271 Screening compound: 2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethan-1-one
8018-0271 Screening compound: 2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0271
2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethan-1-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

8018-0271

Molecular Formula

C17H22N4O3S (C17 H22 N4 O3 S)

Compound Name

2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethan-1-one

IUPAC name

2-[(1-cyclohexyl-1H-1234-tetrazol-5-yl)sulfanyl]-1-(34-dimethoxyphenyl)ethan-1-one

SMILES

COc(ccc(C(CSc1nnnn1C1CCCCC1)=O)c1)c1OC

InChI

InChI=1S/C17H22N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3

InChI Key

PLDCPXUVHMXJJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021997

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.041

Distribution Coefficient, logD

3.041

Water Solubility, LogSw

-3.23

Polar Surface Area

68.230

Acid Dissociation Constant (pKa)

17.17

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.94

8018-0271 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-0271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0271?
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What is the minimum amount of 8018-0271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0271
  • 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 8018-0271 available by request