8013-5312 Screening compound: ethyl 4-({3-[2-(1-adamantyl)ethyl]-6-[(4-fluoroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

8013-5312 Screening compound: ethyl 4-({3-[2-(1-adamantyl)ethyl]-6-[(4-fluoroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate
8013-5312 Screening compound: ethyl 4-({3-[2-(1-adamantyl)ethyl]-6-[(4-fluoroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5312
ethyl 4-({3-[2-(1-adamantyl)ethyl]-6-[(4-fluoroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

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

8013-5312

Molecular Formula

C32H36FN3O4S (C32 H36 FN3 O4 S)

Compound Name

ethyl 4-({3-[2-(1-adamantyl)ethyl]-6-[(4-fluoroanilino)carbonyl]-4-oxo-1,3-thiazinan-2-yliden}amino)benzoate

IUPAC name

ethyl 4-{[(2E)-3-[2-(adamantan-1-yl)ethyl]-6-[(4-fluorophenyl)carbamoyl]-4-oxo-13-thiazinan-2-ylidene]amino}benzoate

SMILES

CCOC(c(cc1)ccc1/N=C(\N(CCC1(CC(C2)C3)CC3CC2C1)C(C1)=O)/SC1C(Nc(cc1)ccc1F)=O)=O

InChI

InChI=1S/C32H36FN3O4S/c1-2-40-30(39)23-3-7-26(8-4-23)35-31-36(12-11-32-17-20-13-21(18-32)15-22(14-20)19-32)28(37)16-27(41-31)29(38)34-25-9-5-24(33)6-10-25/h3-10,20-22,27H,2,11-19H2,1H3,(H,34,38)/t20?,21?,22?,27-,32?/m0/s1

InChI Key

UTBKKCUNJXDTMP-IALHBCRKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.72

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.044

Distribution Coefficient, logD

7.043

Water Solubility, LogSw

-5.76

Polar Surface Area

68.904

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8013-5312 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8013-5312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5312?
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What is the minimum amount of 8013-5312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5312
  • 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 8013-5312 available by request