A0070981 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

A0070981 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
A0070981 Screening compound: N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070981
N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

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

A0070981

Molecular Formula

C35H34N6O5S2 (C35 H34 N6 O5 S2)

Compound Name

N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

IUPAC name

N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-34-dimethoxybenzamide

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)cc(OC)c4OC)=O)n3Cc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C35H34N6O5S2/c1-44-26-14-11-24(12-15-26)28-19-27(31-10-7-17-47-31)39-41(28)33(42)22-48-35-38-37-32(40(35)21-23-8-5-4-6-9-23)20-36-34(43)25-13-16-29(45-2)30(18-25)46-3/h4-18,28H,19-22H2,1-3H3,(H,36,43)/t28-/m1/s1

InChI Key

WZDSRKJFEGXIFG-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02650549

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

682.82

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.302

Distribution Coefficient, logD

5.302

Water Solubility, LogSw

-5.40

Polar Surface Area

100.074

Acid Dissociation Constant (pKa)

13.44

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0070981 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070981
  • 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 A0070981 available by request