8013-5142 Screening compound: ethyl 4-{[6-[(3-ethoxyanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate

8013-5142 Screening compound: ethyl 4-{[6-[(3-ethoxyanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate
8013-5142 Screening compound: ethyl 4-{[6-[(3-ethoxyanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-1,3-thiazinan-2-yliden]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5142
ethyl 4-{[6-[(3-ethoxyanilino)carbonyl]-4-oxo-3-(2-thienylmethyl)-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

8013-5142

Molecular Formula

C27H27N3O5S2 (C27 H27 N3 O5 S2)

Compound Name

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

IUPAC name

ethyl 4-{[(2E)-6-[(3-ethoxyphenyl)carbamoyl]-4-oxo-3-[(thiophen-2-yl)methyl]-13-thiazinan-2-ylidene]amino}benzoate

SMILES

CCOC(c(cc1)ccc1/N=C(\N(Cc1cccs1)C(C1)=O)/SC1C(Nc1cc(OCC)ccc1)=O)=O

InChI

InChI=1S/C27H27N3O5S2/c1-3-34-21-8-5-7-20(15-21)28-25(32)23-16-24(31)30(17-22-9-6-14-36-22)27(37-23)29-19-12-10-18(11-13-19)26(33)35-4-2/h5-15,23H,3-4,16-17H2,1-2H3,(H,28,32)/t23-/m0/s1

InChI Key

TVMNQFMCRLAUTC-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03764489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.430

Distribution Coefficient, logD

5.430

Water Solubility, LogSw

-5.38

Polar Surface Area

77.034

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

3.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.93

References: we are preparing a list of scientific research reports with 8013-5142 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5142?
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What is the minimum amount of 8013-5142 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5142
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5142
  • 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 8013-5142 available by request