5697-0353 Screening compound: methyl 6-methyl-2-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

5697-0353 Screening compound: methyl 6-methyl-2-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
5697-0353 Screening compound: methyl 6-methyl-2-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5697-0353
methyl 6-methyl-2-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

5697-0353

Molecular Formula

C21H22N2O4S2 (C21 H22 N2 O4 S2)

Compound Name

methyl 6-methyl-2-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 6-methyl-2-[2-(3-oxo-34-dihydro-2H-14-benzothiazin-2-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(CC1)Cc2c1c(C(OC)=O)c(NC(CC1Sc(cccc3)c3NC1=O)=O)s2

InChI

InChI=1S/C21H22N2O4S2/c1-11-7-8-12-15(9-11)29-20(18(12)21(26)27-2)23-17(24)10-16-19(25)22-13-5-3-4-6-14(13)28-16/h3-6,11,16H,7-10H2,1-2H3,(H,22,25)(H,23,24)

InChI Key

SBKQAXUBRATXQE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03545060

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.855

Distribution Coefficient, logD

0.924

Water Solubility, LogSw

-4.32

Polar Surface Area

68.883

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

5697-0353 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5697-0353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5697-0353?
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What is the minimum amount of 5697-0353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5697-0353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5697-0353
  • 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 5697-0353 available by request