5795-0108 Screening compound: 3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole

5795-0108 Screening compound: 3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole
5795-0108 Screening compound: 3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 5795-0108
3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole

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

5795-0108

Molecular Formula

C20H19N3O3S2 (C20 H19 N3 O3 S2)

Compound Name

3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole

IUPAC name

35-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1-(4567-tetrahydro-1-benzothiophene-2-carbonyl)-1H-pyrazole

SMILES

Cc(n(C(c1cc(CCCC2)c2s1)=O)nc1C)c1Sc(cccc1)c1[N+]([O-])=O

InChI

InChI=1S/C20H19N3O3S2/c1-12-19(28-17-10-6-4-8-15(17)23(25)26)13(2)22(21-12)20(24)18-11-14-7-3-5-9-16(14)27-18/h4,6,8,10-11H,3,5,7,9H2,1-2H3

InChI Key

UNACQXJBTDIKHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03029181

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.498

Distribution Coefficient, logD

4.498

Water Solubility, LogSw

-4.43

Polar Surface Area

61.600

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

-0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

References: we are preparing a list of scientific research reports with 5795-0108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5795-0108?
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What is the minimum amount of 5795-0108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5795-0108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5795-0108
  • 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 5795-0108 available by request