K272-2116 Screening compound: 10-(1,3-benzodioxol-5-ylmethyl)-N~13~-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

K272-2116 Screening compound: 10-(1,3-benzodioxol-5-ylmethyl)-N~13~-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide
K272-2116 Screening compound: 10-(1,3-benzodioxol-5-ylmethyl)-N~13~-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K272-2116
10-(1,3-benzodioxol-5-ylmethyl)-N~13~-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

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

K272-2116

Molecular Formula

C30H31N3O5S (C30 H31 N3 O5 S)

Compound Name

10-(1,3-benzodioxol-5-ylmethyl)-N~13~-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-13-carboxamide

IUPAC name

10-[(2H-13-benzodioxol-5-yl)methyl]-N-(24-dimethylphenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-triene-13-carboxamide

SMILES

CCOc1cccc(C(C2C(Nc3c(C)cc(C)cc3)=O)N3)c1OC2(C)N(Cc(cc1)cc2c1OCO2)C3=S

InChI

InChI=1S/C30H31N3O5S/c1-5-35-23-8-6-7-20-26-25(28(34)31-21-11-9-17(2)13-18(21)3)30(4,38-27(20)23)33(29(39)32-26)15-19-10-12-22-24(14-19)37-16-36-22/h6-14,25-26H,5,15-16H2,1-4H3,(H,31,34)(H,32,39)

InChI Key

PTQUFAUGFODENX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15086212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.160

Distribution Coefficient, logD

6.160

Water Solubility, LogSw

-5.34

Polar Surface Area

67.527

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with K272-2116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K272-2116?
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What is the minimum amount of K272-2116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K272-2116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K272-2116
  • 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 K272-2116 available by request