8012-3462 Screening compound: 3-(3,4-dimethoxyphenethyl)-2-(ethylimino)-N~6~-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

8012-3462 Screening compound: 3-(3,4-dimethoxyphenethyl)-2-(ethylimino)-N~6~-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
8012-3462 Screening compound: 3-(3,4-dimethoxyphenethyl)-2-(ethylimino)-N~6~-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-3462
3-(3,4-dimethoxyphenethyl)-2-(ethylimino)-N~6~-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-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

8012-3462

Molecular Formula

C23H26FN3O4S (C23 H26 FN3 O4 S)

Compound Name

3-(3,4-dimethoxyphenethyl)-2-(ethylimino)-N~6~-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

IUPAC name

(2E)-3-[2-(34-dimethoxyphenyl)ethyl]-2-(ethylimino)-N-(2-fluorophenyl)-4-oxo-13-thiazinane-6-carboxamide

SMILES

CC/N=C(\N(CCc(cc1)cc(OC)c1OC)C(C1)=O)/SC1C(Nc(cccc1)c1F)=O

InChI

InChI=1S/C23H26FN3O4S/c1-4-25-23-27(12-11-15-9-10-18(30-2)19(13-15)31-3)21(28)14-20(32-23)22(29)26-17-8-6-5-7-16(17)24/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,29)/t20-/m0/s1

InChI Key

VIOTWEPYXITBFD-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD31795092

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.467

Distribution Coefficient, logD

3.446

Water Solubility, LogSw

-3.77

Polar Surface Area

63.096

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

6.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

8012-3462 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-3462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-3462?
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What is the minimum amount of 8012-3462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-3462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-3462
  • 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 8012-3462 available by request