E513-1072 Screening compound: N~1~-(2,6-dimethylphenyl)-2-[(5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]butanamide

E513-1072 Screening compound: N~1~-(2,6-dimethylphenyl)-2-[(5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]butanamide
E513-1072 Screening compound: N~1~-(2,6-dimethylphenyl)-2-[(5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-1072
N~1~-(2,6-dimethylphenyl)-2-[(5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]butanamide

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

E513-1072

Molecular Formula

C22H24N4OS2 (C22 H24 N4 OS2)

Compound Name

N~1~-(2,6-dimethylphenyl)-2-[(5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl)sulfanyl]butanamide

IUPAC name

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

SMILES

CCC(C(Nc1c(C)cccc1C)=O)Sc1nnc(CC)n2c1cc1c2ccs1

InChI

InChI=1S/C22H24N4OS2/c1-5-17(21(27)23-20-13(3)8-7-9-14(20)4)29-22-16-12-18-15(10-11-28-18)26(16)19(6-2)24-25-22/h7-12,17H,5-6H2,1-4H3,(H,23,27)/t17-/m0/s1

InChI Key

XVXYOJOPLFFCMV-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14893549

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.094

Distribution Coefficient, logD

5.087

Water Solubility, LogSw

-4.88

Polar Surface Area

44.281

Acid Dissociation Constant (pKa)

11.79

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with E513-1072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-1072?
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What is the minimum amount of E513-1072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-1072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-1072
  • 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 E513-1072 available by request