E667-1345 Screening compound: 3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]butanamide

E667-1345 Screening compound: 3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]butanamide
E667-1345 Screening compound: 3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E667-1345
3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]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

E667-1345

Molecular Formula

C20H22N2O5S2 (C20 H22 N2 O5 S2)

Compound Name

3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]butanamide

IUPAC name

3-[(6-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]butanamide

SMILES

CC(CC(Nc1cc(SC)ccc1)=O)S(c(cc1OC2)c(C)cc1NC2=O)(=O)=O

InChI

InChI=1S/C20H22N2O5S2/c1-12-7-16-17(27-11-20(24)22-16)10-18(12)29(25,26)13(2)8-19(23)21-14-5-4-6-15(9-14)28-3/h4-7,9-10,13H,8,11H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1

InChI Key

PGRCCJDRGPPMGW-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14909158

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.364

Distribution Coefficient, logD

2.364

Water Solubility, LogSw

-2.92

Polar Surface Area

86.159

Acid Dissociation Constant (pKa)

10.76

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

E667-1345 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E667-1345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E667-1345?
Check Price and Availability of E667-1345, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E667-1345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E667-1345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E667-1345
  • 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 E667-1345 available by request