E513-0914 Screening compound: 2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenethylbutanamide

E513-0914 Screening compound: 2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenethylbutanamide
E513-0914 Screening compound: 2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0914
2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenethylbutanamide

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

E513-0914

Molecular Formula

C21H22N4OS2 (C21 H22 N4 OS2)

Compound Name

2-[(5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]-N~1~-phenethylbutanamide

IUPAC name

2-({12-methyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-yl}sulfanyl)-N-(2-phenylethyl)butanamide

SMILES

CCC(C(NCCc1ccccc1)=O)Sc1nnc(C)n2c1cc1c2ccs1

InChI

InChI=1S/C21H22N4OS2/c1-3-18(20(26)22-11-9-15-7-5-4-6-8-15)28-21-17-13-19-16(10-12-27-19)25(17)14(2)23-24-21/h4-8,10,12-13,18H,3,9,11H2,1-2H3,(H,22,26)/t18-/m0/s1

InChI Key

QLAPBNUTSTYBLV-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14893482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.779

Distribution Coefficient, logD

3.774

Water Solubility, LogSw

-3.90

Polar Surface Area

46.641

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

References: we are preparing a list of scientific research reports with E513-0914 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0914?
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What is the minimum amount of E513-0914 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0914
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0914
  • 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 E513-0914 available by request